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Author |
Ehirim, T.J.; Ozoemena, O.C.; Mwonga, P.V.; Haruna, A.B.; Mofokeng, T.P.; De Wael, K.; Ozoemena, K.I. |
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Title |
Onion-like carbons provide a favorable electrocatalytic platform for the sensitive detection of tramadol drug |
Type |
A1 Journal article |
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Year |
2022 |
Publication |
ACS Omega |
Abbreviated Journal |
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Volume |
7 |
Issue |
51 |
Pages |
47892-47905 |
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Keywords |
A1 Journal article; Antwerp Electrochemical and Analytical Sciences Lab (A-Sense Lab) |
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Abstract |
This work reports the first study on the possible application of nanodiamond-derived onion-like carbons (OLCs), in comparison with conductive carbon black (CB), as an electrode platform for the electrocatalytic detection of tramadol (an important drug of abuse). The physicochemical properties of OLCs and CB were determined using X-ray diffraction (XRD), Raman, scanning electron microscopy (SEM), Brunauer-Emmett-Teller (BET), and thermogravimetric analysis (TGA). The OLC exhibits, among others, higher surface area, more surface defects, and higher thermal stability than CB. From the electrochemical analysis (interrogated using cyclic voltammetry, differential pulse voltammetry, and electrochemical impedance spectroscopy), it is shown that an OLC-modified glassy carbon electrode (GCE-OLC) allows faster electron transport and electrocatalysis toward tramadol compared to a GCE-CB. To establish the underlying science behind the high performance of the OLC, theoretical calculations (density functional theory (DFT) simulations) were conducted. DFT predicts that OLC allows for weaker surface binding of tramadol (Ead = -26.656 eV) and faster kinetic energy (K.E. = -155.815 Ha) than CB (Ead = -40.174 eV and -305.322 Ha). The GCE-OLC shows a linear calibration curve for tramadol over the range of similar to 55 to 392 mu M, with high sensitivity (0.0315 mu A/mu M) and low limit of detection (LoD) and quantification (LoQ) (3.8 and 12.7 mu M, respectively). The OLC-modified screen-printed electrode (SPE-OLC) was successfully applied for the sensitive detection of tramadol in real pharmaceutical formulations and human serum. The OLC-based electrochemical sensor promises to be useful for the sensitive and accurate detection of tramadol in clinics, quality control, and routine quantification of tramadol drugs in pharmaceutical formulations. |
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Wos |
000903165200001 |
Publication Date |
2022-12-15 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2470-1343 |
ISBN |
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Additional Links  |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
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Times cited |
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Open Access |
OpenAccess |
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no |
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Call Number |
UA @ admin @ c:irua:193391 |
Serial |
8908 |
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Author |
Nulens, L.; Dausy, H.; Wyszynski, M.J.; Raes, B.; Van Bael, M.J.; Milošević, M.V.; Van de Vondel, J. |
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Title |
Metastable states and hidden phase slips in nanobridge SQUIDs |
Type |
A1 Journal article |
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Year |
2022 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
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Volume |
106 |
Issue |
13 |
Pages |
134518-134519 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We fabricated an asymmetric nanoscale SQUID consisting of one nanobridge weak link and one Dayem bridge weak link. The current phase relation of these particular weak links is characterized by multivaluedness and linearity. While the latter is responsible for a particular magnetic field dependence of the critical current (so-called vorticity diamonds), the former enables the possibility of different vorticity states (phase winding numbers) existing at one magnetic field value. In experiments the observed critical current value is stochastic in nature, does not necessarily coincide with the current associated with the lowest energy state and critically depends on the measurement conditions. In this paper, we unravel the origin of the observed metastability as a result of the phase dynamics happening during the freezing process and while sweeping the current. Moreover, we employ special measurement protocols to prepare the desired vorticity state and identify the (hidden) phase slip dynamics ruling the detected state of these nanodevices. In order to gain insights into the dynamics of the condensate and, more specifically the hidden phase slips, we performed time-dependent Ginzburg-Landau simulations. |
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Wos |
000904657300007 |
Publication Date |
2022-10-31 |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2469-9969; 2469-9950 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.7 |
Times cited |
1 |
Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 3.7 |
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Call Number |
UA @ admin @ c:irua:193393 |
Serial |
7321 |
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Author |
Duden, E.I.; Savaci, U.; Turan, S.; Sevik, C.; Demiroglu, I. |
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Title |
Intercalation of argon in honeycomb structures towards promising strategy for rechargeable Li-ion batteries |
Type |
A1 Journal article |
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Year |
2023 |
Publication |
Journal of physics : condensed matter |
Abbreviated Journal |
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Volume |
35 |
Issue |
8 |
Pages |
085301-85311 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
High-performance rechargeable batteries are becoming very important for high-end technologies with their ever increasing application areas. Hence, improving the performance of such batteries has become the main bottleneck to transferring high-end technologies to end users. In this study, we propose an argon intercalation strategy to enhance battery performance via engineering the interlayer spacing of honeycomb structures such as graphite, a common electrode material in lithium-ion batteries (LIBs). Herein, we systematically investigated the LIB performance of graphite and hexagonal boron nitride (h-BN) when argon atoms were sent into between their layers by using first-principles density-functional-theory calculations. Our results showed enhanced lithium binding for graphite and h-BN structures when argon atoms were intercalated. The increased interlayer space doubles the gravimetric lithium capacity for graphite, while the volumetric capacity also increased by around 20% even though the volume was also increased. The ab initio molecular dynamics simulations indicate the thermal stability of such graphite structures against any structural transformation and Li release. The nudged-elastic-band calculations showed that the migration energy barriers were drastically lowered, which promises fast charging capability for batteries containing graphite electrodes. Although a similar level of battery promise was not achieved for h-BN material, its enhanced battery capabilities by argon intercalation also support that the argon intercalation strategy can be a viable route to enhance such honeycomb battery electrodes. |
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Place of Publication |
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Wos |
000899825400001 |
Publication Date |
2022-12-05 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0953-8984 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
2.7 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 2.7; 2023 IF: 2.649 |
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Call Number |
UA @ admin @ c:irua:193399 |
Serial |
7313 |
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Author |
Pascucci, F.; Conti, S.; Neilson, D.; Tempère, J.; Perali, A. |
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Title |
Josephson effect as a signature of electron-hole superfluidity in bilayers of van der Waals heterostructures |
Type |
A1 Journal article |
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Year |
2022 |
Publication |
Physical review B |
Abbreviated Journal |
Phys Rev B |
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Volume |
106 |
Issue |
22 |
Pages |
L220503-6 |
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Keywords |
A1 Journal article; Theory of quantum systems and complex systems; Condensed Matter Theory (CMT) |
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Abstract |
We investigate a Josephson junction in an electron-hole superfluid in a double-layer transition metal dichalco-genide heterostructure. The observation of a critical tunneling current is a clear signature of superfluidity. In addition, we find the BCS-BEC crossover physics in the narrow barrier region controls the critical current across the entire system. The corresponding critical velocity, which is measurable in this system, has a maximum when the excitations pass from bosonic to fermionic. Remarkably, this occurs for the density at the boundary of the BEC to BCS-BEC crossover regime determined from the condensate fraction. This provides, in a semiconductor system, an experimental way to determine the position of this boundary. |
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Wos |
000903924400007 |
Publication Date |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2469-9969; 2469-9950 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.7 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 3.7 |
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Call Number |
UA @ admin @ c:irua:193402 |
Serial |
7316 |
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Author |
Chowdhury, M.S.; Rösch, E.L.; Esteban, D.A.; Janssen, K.-J.; Wolgast, F.; Ludwig, F.; Schilling, M.; Bals, S.; Viereck, T.; Lak, A. |
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Title |
Decoupling the Characteristics of Magnetic Nanoparticles for Ultrahigh Sensitivity |
Type |
A1 Journal article |
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Year |
2023 |
Publication |
Nano letters |
Abbreviated Journal |
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Volume |
23 |
Issue |
1 |
Pages |
58-65 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
Immunoassays exploiting magnetization dynamics of magnetic nanoparticles are highly promising for mix-and-measure, quantitative, and point-of-care diagnostics. However, how single-core magnetic nanoparticles can be employed to reduce particle concentration and concomitantly maximize assay sensitivity is not fully understood. Here, we design monodisperse Néel and Brownian relaxing magnetic nanocubes (MNCs) of different sizes and compositions. We provide insights into how to decouple physical properties of these MNCs to achieve ultrahigh sensitivity. We find that tri-component-based Zn0.06 Co0.80Fe2.14 O4 particles, with out-of-phase to initial magnetic susceptibility χ /χ ratio of 0.47 out of 0.50 for magnetically blocked ideal particles, show the ultrahigh magnetic sensitivity by providing rich magnetic particle spectroscopy (MPS) harmonics spectrum despite bearing lower saturation magnetization than di-component Zn0.1Fe2.9O4 having high saturation magnetization. The Zn0.06Co0.80Fe2.14O4 MNCs, coated with catechol-based polyethylene glycol ligands, measured by our benchtop MPS show three orders of magnitude better particle LOD than that of commercial nanoparticles of comparable size. |
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Place of Publication |
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Wos |
000907816300001 |
Publication Date |
2023-01-11 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1530-6984 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
10.8 |
Times cited |
1 |
Open Access |
OpenAccess |
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Notes |
Deutsche Forschungsgemeinschaft, DFG RTG 1952 ; Joachim Herz Stiftung; H2020 Research Infrastructures, 823717 ; |
Approved |
Most recent IF: 10.8; 2023 IF: 12.712 |
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Call Number |
EMAT @ emat @c:irua:193406 |
Serial |
7248 |
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Author |
Tchakoua, T.; Gerrits, N.; Smeets, E.W.F.; Kroes, G.-J. |
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Title |
SBH17 : benchmark database of barrier heights for dissociative chemisorption on transition metal surfaces |
Type |
A1 Journal article |
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Year |
2023 |
Publication |
Journal of chemical theory and computation |
Abbreviated Journal |
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Volume |
19 |
Issue |
1 |
Pages |
245-270 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
Accurate barriers for rate controlling elementary reactions on metal surfaces are key to understanding, controlling, and predicting the rate of heterogeneously catalyzed processes. While barrier heights for gas phase reactions have been extensively benchmarked, dissociative chemisorption barriers for the reactions of molecules on metal surfaces have received much less attention. The first database called SBH10 and containing 10 entries was recently constructed based on the specific reaction parameter approach to density functional theory (SRP-DFT) and experimental results. We have now constructed a new and improved database (SBH17) containing 17 entries based on SRP-DFT and experiments. For this new SBH17 benchmark study, we have tested three algorithms (high, medium, and light) for calculating barrier heights for dissociative chemisorption on metals, which we have named for the amount of computational effort involved in their use. We test the performance of 14 density functionals at the GGA, GGA+vdW-DF, and meta-GGA rungs. Our results show that, in contrast with the previous SBH10 study where the BEEF-vdW-DF2 functional seemed to be most accurate, the workhorse functional PBE and the MS2 density functional are the most accurate of the GGA and meta-GGA functionals tested. Of the GGA+vdW functionals tested, the SRP32-vdW-DF1 functional is the most accurate. Additionally, we found that the medium algorithm is accurate enough for assessing the performance of the density functionals tested, while it avoids geometry optimizations of minimum barrier geometries for each density functional tested. The medium algorithm does require metal lattice constants and interlayer distances that are optimized separately for each functional. While these are avoided in the light algorithm, this algorithm is found not to give a reliable description of functional performance. The combination of relative ease of use and demonstrated reliability of the medium algorithm will likely pave the way for incorporation of the SBH17 database in larger databases used for testing new density functionals and electronic structure methods. |
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Place of Publication |
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Language |
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Wos |
000903286100001 |
Publication Date |
2022-12-19 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1549-9618 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
5.5 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 5.5; 2023 IF: 5.245 |
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Call Number |
UA @ admin @ c:irua:193426 |
Serial |
7274 |
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Author |
Skorikov, A.; Batenburg, K.J.; Bals, S. |
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Title |
Analysis of 3D elemental distribution in nanomaterials : towards higher throughput and dose efficiency |
Type |
A1 Journal article |
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Year |
2023 |
Publication |
Journal of microscopy |
Abbreviated Journal |
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Volume |
289 |
Issue |
3 |
Pages |
157-163 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Many advanced nanomaterials rely on carefully designed morphology and elemental distribution to achieve their functionalities. Among the few experimental techniques that can directly visualise the 3D elemental distribution on the nanoscale are approaches based on electron tomography in combination with energy-dispersive X-ray spectroscopy (EDXS) and electron energy loss spectroscopy (EELS). Unfortunately, these highly informative methods are severely limited by the fundamentally low signal-to-noise ratio, which makes long experimental times and high electron irradiation doses necessary to obtain reliable 3D reconstructions. Addressing these limitations has been the major research question for the development of these techniques in recent years. This short review outlines the latest progress on the methods to reduce experimental time and electron irradiation dose requirements for 3D elemental distribution analysis and gives an outlook on the development of this field in the near future. |
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Place of Publication |
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Language |
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Wos |
000910532600001 |
Publication Date |
2022-12-26 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0022-2720 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2 |
Times cited |
2 |
Open Access |
OpenAccess |
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Notes |
ERC Consolidator Grant, Grant/Award Number: 815128 |
Approved |
Most recent IF: 2; 2023 IF: 1.692 |
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Call Number |
UA @ admin @ c:irua:193428 |
Serial |
7281 |
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Author |
Admasu, W.F.; Van Passel, S.; Minale, A.S.; Tsegaye, E.A.; Nyssen, J. |
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Title |
Nexus between land development and the value of ecosystem services in Ethiopia : a contingent valuation study |
Type |
A1 Journal article |
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Year |
2023 |
Publication |
Environment, development and sustainability |
Abbreviated Journal |
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Volume |
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Issue |
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Pages |
1-21 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Engineering Management (ENM) |
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Abstract |
In Ethiopia, the state owns all lands within the territory of the country. Cities are incorporating large parcels of land from their surrounding rural agricultural areas through land expropriation. However, these land developments do not consider the nonmarket value of ecosystem services (ES), which is causing a deterioration of the existing ES and reduction on the potential supply of ES from agricultural land. The aim of this study was to estimate the monetary value of nonmarketable ES from the agricultural land using a double-bounded dichotomous choice contingent valuation method. A survey of 524 smallholder farmers was conducted. In the survey, respondents were asked to state their willingness to pay for the improvement of some of the nonmarketable ES: erosion control, air and climate regulation, water regulation, and soil fertility. The estimation was carried out using a bivariate probit model. The results revealed that farmers are willing to pay on average 276 ETB (7.9 USD) per hectare per year for a period of 10 years. We found that individual characteristics such as age, family size, and a recent land expropriation experience adversely affect the willingness to pay by the farmers. On the other hand, individuals with higher income and larger land size are willing to pay more. In general, the study indicated that the nonmarket ES, which are affected by the land expropriation for urban expansion, are valuable for the farmers. Therefore, we recommend that the government consider the value of nonmarketable ES in its land use decisions and hence achieve sustainable land development. |
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Place of Publication |
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Wos |
000907898700002 |
Publication Date |
2023-01-05 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1387-585x; 1573-2975 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.9 |
Times cited |
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Open Access |
Not_Open_Access: Available from 05.01.2024 |
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Notes |
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Approved |
Most recent IF: 4.9; 2023 IF: NA |
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Call Number |
UA @ admin @ c:irua:193432 |
Serial |
7363 |
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Author |
Sauve, G.; Esguerra, J.L.; Laner, D.; Johansson, J.; Svensson, N.; Van Passel, S.; Van Acker, K. |
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Title |
Integrated early-stage environmental and economic assessment of emerging technologies and its applicability to the case of plasma gasification |
Type |
A1 Journal article |
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Year |
2023 |
Publication |
Journal of cleaner production |
Abbreviated Journal |
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Volume |
382 |
Issue |
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Pages |
134684-14 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Engineering Management (ENM) |
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Abstract |
Economic and environmental impact assessments are increasingly being adopted in the design and implementation of emerging systems. However, their emerging nature leads to several assessment challenges that need to be addressed to ensure the validity and usefulness of results in understanding their potential performance and supporting their development. There is the need to (i) account for spatial and temporal variability to allow a broader perspective at an early stage of development; (ii) handle uncertainties to systematically identify the critical factors and their interrelations that drive the results; (iii) integrate environmental and economic results to support sound decision-making based on two sustainability aspects. To address these assessment challenges, this study presents an alternative approach with the following corresponding features: (i) multiple scenario development to conduct an exploratory assessment of the systems under varying conditions and settings, (ii) global sensitivity analysis to identify the main critical factors and their interrelations, and (iii) trade-off and ecoefficiency analysis to integrate the economic and environmental results. The integrated approach is applied to a case study on plasma gasification for solid waste management. The results of the study highlight how the approach allows the identification of the dynamic relations between project settings and surrounding conditions. For example, the choice of gasifying agent largely depends on the background energy system, which dictates the impacts of the process energy requirement and the savings from the substituted energy of the syngas output. Based on these findings, the usefulness and validity of the proposed integrated approach are discussed in terms of how the key assessment challenges are addressed and how it can provide guidance for the development of emerging systems. |
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Place of Publication |
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Wos |
000906664200001 |
Publication Date |
2022-10-22 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0959-6526 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
11.1 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 11.1; 2023 IF: 5.715 |
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Call Number |
UA @ admin @ c:irua:193464 |
Serial |
7361 |
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Author |
Zhang, Z.; Chen, X.; Shi, X.; Hu, Y.; Huang, J.; Liu, S.; Ren, Z.; Huang, H.; Han, G.; Van Tendeloo, G.; Tian, H. |
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Title |
Morphotropic phase boundary in pure perovskite lead titanate at room temperature |
Type |
A1 Journal article |
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Year |
2022 |
Publication |
Materials Today Nano |
Abbreviated Journal |
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Volume |
20 |
Issue |
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Pages |
100275-5 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
For many decades, great efforts have been devoted to pursue a large piezoelectric response by an intelligent design of morphotropic phase boundaries (MPB) in solid solutions, where tetragonal (T) and rhombohedral (R) structures coexist. For example, classical PbZrxTi1-xO3 and Pb(Mg1/3Nb2/3)O-3-PbTiO3 single crystals demonstrate a giant piezoelectric response near MPB. However, as the end member of these solids, perovskite-structured PbTiO3 always adopts the T phase at room temperature. Here, we report a pathway to create room temperature MPB in a single-phase PbTiO3. The uniaxial stress along the c-axis drives a T-R phase transition bridged by a monoclinic (M) phase, which facilitates a polarization rotation in the monodomain PbTiO3. Meanwhile, we demonstrate that the coexistence of T and R phases at room temperature can be achieved via an extremely mismatched heterointerface system. The uniaxial pressure is proved as an efficient way to break the inherent symmetry and able to substantially tailor the phase transition temperature Tc. These findings provide new insights into MPB, offering the opportunity to explore the giant piezoelectric response in single-phase materials. (c) 2022 Elsevier Ltd. All rights reserved. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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| |
Language |
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Wos |
000906548600002 |
Publication Date |
2022-10-18 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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| |
Series Volume |
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Series Issue |
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Edition |
|
|
| |
ISSN |
2588-8420 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
10.3 |
Times cited |
|
Open Access |
Not_Open_Access |
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| |
Notes |
|
Approved |
Most recent IF: 10.3 |
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| |
Call Number |
UA @ admin @ c:irua:193477 |
Serial |
7324 |
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| Permanent link to this record |
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| |
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Author |
Byrnes, I.; Rossbach, L.M.; Jaroszewicz, J.; Grolimund, D.; Sanchez, D.F.; Gomez-Gonzalez, M.A.; Nuyts, G.; Reinoso-Maset, E.; Janssens, K.; Salbu, B.; Brede, D.A.; Lind, O.C. |
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| |
Title |
Synchrotron XRF and histological analyses identify damage to digestive tract of uranium NP-exposed Daphnia magna |
Type |
A1 Journal article |
| |
Year |
2023 |
Publication |
Environmental science and technology |
Abbreviated Journal |
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|
| |
Volume |
57 |
Issue |
2 |
Pages |
1071-1079 |
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| |
Keywords |
A1 Journal article; Antwerp X-ray Imaging and Spectroscopy (AXIS) |
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| |
Abstract |
Micro-and nanoscopic X-ray techniques were used to investigate the relationship between uranium (U) tissue distributions and adverse effects to the digestive tract of aquatic model organism Daphnia magna following uranium nanoparticle (UNP) exposure. X-ray absorption computed tomography measure-ments of intact daphnids exposed to sublethal concentrations of UNPs or a U reference solution (URef) showed adverse morphological changes to the midgut and the hepatic ceca. Histological analyses of exposed organisms revealed a high proportion of abnormal and irregularly shaped intestinal epithelial cells. Disruption of the hepatic ceca and midgut epithelial tissues implied digestive functions and intestinal barriers were compro-mised. Synchrotron-based micro X-ray fluorescence (XRF) elemental mapping identified U co-localized with morphological changes, with substantial accumulation of U in the lumen as well as in the epithelial tissues. Utilizing high-resolution nano-XRF, 400-1000 nm sized U particulates could be identified throughout the midgut and within hepatic ceca cells, coinciding with tissue damages. The results highlight disruption of intestinal function as an important mode of action of acute U toxicity in D. magna and that midgut epithelial cells as well as the hepatic ceca are key target organs. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000910915100001 |
Publication Date |
2023-01-04 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
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| |
ISSN |
0013-936x; 1520-5851 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
11.4 |
Times cited |
|
Open Access |
OpenAccess |
|
| |
Notes |
|
Approved |
Most recent IF: 11.4; 2023 IF: 6.198 |
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| |
Call Number |
UA @ admin @ c:irua:193478 |
Serial |
7342 |
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| Permanent link to this record |
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Author |
Andelkovic, M.; Rakhimov, K.Y.; Chaves, A.; Berdiyorov, G.R.; Milošević, M.V. |
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Title |
Wave-packet propagation in a graphene geometric diode |
Type |
A1 Journal article |
| |
Year |
2023 |
Publication |
Physica. E: Low-dimensional systems and nanostructures |
Abbreviated Journal |
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|
| |
Volume |
147 |
Issue |
|
Pages |
115607-4 |
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| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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| |
Abstract |
Dynamics of electron wave-packets is studied using the continuum Dirac model in a graphene geometric diode where the propagation of the wave packet is favored in certain direction due to the presence of geometric constraints. Clear rectification is obtained in the THz frequency range with the maximum rectification level of 3.25, which is in good agreement with recent experiments on graphene ballistic diodes. The rectification levels are considerably higher for systems with narrower channels. In this case, the wave packet transmission probabilities and rectification rate also strongly depend on the energy of the incident wave packet, as a result of the quantum nature of energy levels along such channels. These findings can be useful for fundamental understanding of the charge carrier dynamics in graphene geometry diodes. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000903737000003 |
Publication Date |
2022-12-10 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
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Edition |
|
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| |
ISSN |
1386-9477 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
3.3 |
Times cited |
1 |
Open Access |
OpenAccess |
|
| |
Notes |
|
Approved |
Most recent IF: 3.3; 2023 IF: 2.221 |
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| |
Call Number |
UA @ admin @ c:irua:193497 |
Serial |
7351 |
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| Permanent link to this record |
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Author |
Han, S.; Tang, C.S.; Li, L.; Liu, Y.; Liu, H.; Gou, J.; Wu, J.; Zhou, D.; Yang, P.; Diao, C.; Ji, J.; Bao, J.; Zhang, L.; Zhao, M.; Milošević, M.V.; Guo, Y.; Tian, L.; Breese, M.B.H.; Cao, G.; Cai, C.; Wee, A.T.S.; Yin, X. |
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Title |
Orbital-hybridization-driven charge density wave transition in CsV₃Sb₅ kagome superconductor |
Type |
A1 Journal article |
| |
Year |
2022 |
Publication |
Advanced materials |
Abbreviated Journal |
Adv Mater |
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| |
Volume |
|
Issue |
|
Pages |
1-9 |
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| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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| |
Abstract |
Owing to its inherent non-trivial geometry, the unique structural motif of the recently discovered kagome topological superconductor AV(3)Sb(5) (A = K, Rb, Cs) is an ideal host of diverse topologically non-trivial phenomena, including giant anomalous Hall conductivity, topological charge order, charge density wave (CDW), and unconventional superconductivity. Despite possessing a normal-state CDW order in the form of topological chiral charge order and diverse superconducting gaps structures, it remains unclear how fundamental atomic-level properties and many-body effects including Fermi surface nesting, electron-phonon coupling, and orbital hybridization contribute to these symmetry-breaking phenomena. Here, the direct participation of the V3d-Sb5p orbital hybridization in mediating the CDW phase transition in CsV3Sb5 is reported. The combination of temperature-dependent X-ray absorption and first-principles studies clearly indicates the inverse Star-of-David structure as the preferred reconstruction in the low-temperature CDW phase. The results highlight the critical role that Sb orbitals play and establish orbital hybridization as the direct mediator of the CDW states and structural transition dynamics in kagome unconventional superconductors. This is a significant step toward the fundamental understanding and control of the emerging correlated phases from the kagome lattice through the orbital interactions and provides promising approaches to novel regimes in unconventional orders and topology. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000903664200001 |
Publication Date |
2022-12-05 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
0935-9648 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
29.4 |
Times cited |
1 |
Open Access |
OpenAccess |
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| |
Notes |
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Approved |
Most recent IF: 29.4 |
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Call Number |
UA @ admin @ c:irua:193500 |
Serial |
7328 |
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| Permanent link to this record |
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Author |
Vladimirova, N.V.; Frolov, A.S.; Sanchez-Barriga, J.; Clark, O.J.; Matsui, F.; Usachov, D.Y.; Muntwiler, M.; Callaert, C.; Hadermann, J.; Neudachina, V.S.; Tamm, M.E.; Yashina, L.V. |
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| |
Title |
Occupancy of lattice positions probed by X-ray photoelectron diffraction : a case study of tetradymite topological insulators |
Type |
A1 Journal article |
| |
Year |
2023 |
Publication |
Surfaces and interfaces |
Abbreviated Journal |
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Volume |
36 |
Issue |
|
Pages |
102516-10 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Occupancy of different structural positions in a crystal lattice often seems to play a key role in material prop-erties. Several experimental techniques have been developed to uncover this issue, all of them being mostly bulk sensitive. However, many materials including topological insulators (TIs), which are among the most intriguing modern materials, are intended to be used in devices as thin films, for which the sublattice occupancy may differ from the bulk. One of the possible approaches to occupancy analysis is X-ray Photoelectron Diffraction (XPD), a structural method in surface science with chemical sensitivity. We applied this method in a case study of Sb2(Te1-xSex)3 mixed crystals, which belong to prototypical TIs. We used high-angle annular dark field (HAADF) scanning transmission electron microscopy (STEM) as a reference method to verify our analysis. We revealed that the XPD data for vacuum cleaved bulk crystals are in excellent agreement with the reference ones. Also, we demonstrate that the anion occupancy near a naturally formed surface can be rather different from that of the bulk. The present results are relevant for a wide range of compositions where the system remains a topological phase, as we ultimately show by probing the transiently occupied topological surface state above the Fermi level by ultrafast photoemission. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000901694900001 |
Publication Date |
2022-11-28 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
2468-0230 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
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| |
Impact Factor |
6.2 |
Times cited |
|
Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 6.2; 2023 IF: NA |
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Call Number |
UA @ admin @ c:irua:193502 |
Serial |
7327 |
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| Permanent link to this record |
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Author |
De Backer, J. |
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Title |
The versatile nature of cytoglobin, the Swiss army knife among globins, with a preference for oxidative stress |
Type |
Doctoral thesis |
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Year |
2023 |
Publication |
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Abbreviated Journal |
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Volume |
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Issue |
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Pages |
XVIII, 232 p. |
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Keywords |
Doctoral thesis; Pharmacology. Therapy; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Proteinscience, proteomics and epigenetic signaling (PPES) |
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Abstract |
Since its discovery 20 years ago, many studies have been performed to gain insight into the functional role of cytoglobin (Cygb). However, Cygb has been proven to be a promiscuous protein. Yet, there is a consensus that Cygb is a cytoprotective protein involved in redox homeostasis. CYGB is a ubiquitously expressed hexacoordinated globin that is highly expressed in melanocytes and is often found to be downregulated during melanocyte-to-melanoma transition. In Chapter III, we investigated the molecular mechanism through which CYGB could be involved in redox regulation. Here, we showed that CYGB contains two redox-sensitive cysteine residues and that the formation of an intramolecular disulfide bridge resulted in the heme group becoming more accessible to external ligands. This supports the hypothesis that Cys38 and Cys83 serve as sensitive redox sensors. In Chapter IV we showed that CYGB mRNA and protein levels were elevated upon exposure to hypoxia. Interestingly, this upregulation was most likely HIF-2α-dependent. We propose that in melanoma, HIF-2α, rather than HIF-1α, positively regulates CYGB under hypoxic conditions in a cell type specific way. In Chapter V, the cytotoxic effect of indirect NTP treatment in two melanoma cell lines with divergent endogenous CYGB expression levels was investigated. We confirmed that NTP endows cytotoxicity that induces cell death through apoptosis and that this was mediated through the production of ROS. Moreover, we showed that CYGB protects melanoma cells from ROS-induced apoptosis by the scavenging of ROS. Interestingly, CYGB expression influenced the expression of NRF2 and HO-1. We identified the lncRNA MEG3 as a possible mechanism through which NRF2 expression and its downstream target HO-1 can be regulated by CYGB. In chapter VI, increased basal ROS levels and higher degree of lipid peroxidation upon RSL3 treatment contributed to the increased sensitivity of CYGB knockdown G361 cells to ferroptosis. Furthermore, transcriptome analysis demonstrates the enrichment of multiple cancer malignancy pathways upon CYGB knockdown, supporting a tumor-suppressive role for CYGB. Remarkably, CYGB expression regulation was identified as a critical determinant of the ferroptosis–pyroptosis therapy response. This suggests that CYGB is involved in the regulation of multiple modes of programmed cell death. FInally, we sought to delineate the RONS that are responsible for plasma-induced ICD. Our results highlight the importance of the short-lived species. Furthermore, we are first to demonstrate that NTP-created vaccine is safely prepared and offers complete protection. Moreover, we provide conclusive evidence that direct application of NTP induces ICD in melanoma. |
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Wos |
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Publication Date |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
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ISBN |
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Additional Links |
UA library record |
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Impact Factor |
|
Times cited |
|
Open Access |
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Notes |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:193568 |
Serial |
7277 |
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| Permanent link to this record |
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Author |
Buyle, M.; Audenaert, A.; Brusselaers, J.; Van Passel, S. |
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Title |
Rebound effects following technological advancement? The case of a global shock in ferrochrome supply |
Type |
A1 Journal article |
| |
Year |
2023 |
Publication |
Journal of cleaner production |
Abbreviated Journal |
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| |
Volume |
391 |
Issue |
|
Pages |
136264-11 |
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Keywords |
A1 Journal article; Economics; Engineering sciences. Technology; Energy and Materials in Infrastructure and Buildings; Engineering Management (ENM) |
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Abstract |
Novel recycling technologies aim at increasing material efficiency by turning former waste products into valuable reclaimed resources. A key question is whether such technologies really reduce primary resource consumption or instead stimulate aggregated market demand. In this study the consequences of a positive shock in ferrochrome supply to the global stainless steel value chain is assessed quantitatively. This new source might be unlocked by technology under development for the recovery of chromium from carbon and stainless steel slags. The aim of this study is to quantitatively assess the income and substitution effects of reclaimed ferrochrome along a part of the stainless steel value chain. The impact of the supply shock is analysed by means of a vector autoregression (VAR), a dynamic model where lagged values of all included variables estimate current state of the system. Additionally, the VAR model is extended to a structural vector autoregression (SVAR) to account for contemporary effects as well. Both the VAR and SVAR model indicate that additional ferrochrome supply leads to an increase in aggregated supply of stainless steel, in combination with a substitution effect between ferrochrome and nickel. The extended SVAR model additionally highlights that contemporaneous effects do play an important role as well to capture the direct rebound effect in the ferrochrome market when working with quarterly data. In other words, an additional supply of reclaimed ferrochrome triggers a complex combination of interactions and consequences, yet it does not necessarily lead to a lower overall material consumption. The main contributions of this paper are the assessment of direct rebound effects of supplying reclaimed metals along the value chain and the demonstration that quantifying the effects of circular strategies is feasible. |
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Corporate Author |
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Thesis |
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Place of Publication |
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Editor |
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Language |
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Wos |
000930165300001 |
Publication Date |
2023-01-30 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0959-6526 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
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| |
Impact Factor |
11.1 |
Times cited |
|
Open Access |
OpenAccess |
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| |
Notes |
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Approved |
Most recent IF: 11.1; 2023 IF: 5.715 |
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Call Number |
UA @ admin @ c:irua:193569 |
Serial |
7365 |
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| Permanent link to this record |
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Author |
Ciocarlan, R.-G.; Blommaerts, N.; Lenaerts, S.; Cool, P.; Verbruggen, S.W. |
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Title |
Recent trends in plasmon‐assisted photocatalytic CO₂ reduction |
Type |
A1 Journal article |
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Year |
2023 |
Publication |
Chemsuschem |
Abbreviated Journal |
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Volume |
16 |
Issue |
5 |
Pages |
e202201647-25 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Laboratory of adsorption and catalysis (LADCA) |
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Abstract |
Direct photocatalytic reduction of CO2 has become an highly active field of research. It is thus of utmost importance to maintain an overview of the various materials used to sustain this process, find common trends, and, in this way, eventually improve the current conversions and selectivities. In particular, CO2 photoreduction using plasmonic photocatalysts under solar light has gained tremendous attention, and a wide variety of materials has been developed to reduce CO2 towards more practical gases or liquid fuels (CH4, CO, CH3OH/CH3CH2OH) in this manner. This Review therefore aims at providing insights in current developments of photocatalysts consisting of only plasmonic nanoparticles and semiconductor materials. By classifying recent studies based on product selectivity, this Review aims to unravel common trends that can provide effective information on ways to improve the photoreduction yield or possible means to shift the selectivity towards desired products, thus generating new ideas for the way forward. |
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Corporate Author |
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Place of Publication |
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Editor |
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Language |
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Wos |
000926901300001 |
Publication Date |
2023-01-10 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1864-5631 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
8.4 |
Times cited |
|
Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 8.4; 2023 IF: 7.226 |
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Call Number |
UA @ admin @ c:irua:193633 |
Serial |
7335 |
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| Permanent link to this record |
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Author |
Xie, Y.; Jia, M.; De Wilde, F.; Daeninck, K.; De Clippeleir, H.; Verstraete, W.; Vlaeminck, S.E. |
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Title |
Feasibility of packed-bed trickling filters for partial nitritation/anammox : effects of carrier material, bottom ventilation openings, hydraulic loading rate and free ammonia |
Type |
A1 Journal article |
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Year |
2023 |
Publication |
Bioresource technology |
Abbreviated Journal |
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Volume |
373 |
Issue |
|
Pages |
128713-128719 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
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Abstract |
This study pioneers the feasibility of cost-effective partial nitritation/anammox (PN/A) in packed-bed trickling filters (TFs). Three parallel TFs tested different carrier materials, the presence or absence of bottom ventilation openings, hydraulic loading rates (HLR, 0.4–2.2 m3 m−2 h−1), and free ammonia (FA) levels on synthetic medium. The inexpensive Argex expanded clay was recommended due to the similar nitrogen removal rates as commercially used plastics. Top-only ventilation at an optimum HLR of 1.8 m3 m−2 h−1 could remove approximately 60% of the total nitrogen load (i.e., 300 mg N L-1 d−1, 30 °C) and achieve relatively low NO3–-N accumulation (13%). Likely FA levels of around 1.3–3.2 mg N L-1 suppressed nitratation. Most of the total nitrogen removal took place in the upper third of the reactor, where anammox activity was highest. Provided further optimizations, the results demonstrated TFs are suitable for low-energy shortcut nitrogen removal. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000945892500001 |
Publication Date |
2023-02-07 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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| |
Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
0960-8524 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
11.4 |
Times cited |
|
Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 11.4; 2023 IF: 5.651 |
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Call Number |
UA @ admin @ c:irua:193652 |
Serial |
7306 |
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| Permanent link to this record |
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Author |
Yorulmaz, U.; Demiroglu, I.; Cakir, D.; Gulseren, O.; Sevik, C. |
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Title |
A systematicalab-initioreview of promising 2D MXene monolayers towards Li-ion battery applications |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
JPhys Energy |
Abbreviated Journal |
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Volume |
2 |
Issue |
3 |
Pages |
032006 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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| |
Abstract |
Two-dimensional materials have been attracting increasing interests because of their outstanding properties for Lithium-ion battery applications. In particular, a material family called MXenes (Mn+1Cn, where n = 1, 2, 3) have been recently attracted immense interest in this respect due to their incomparable fast-charging properties and high capacity promises. In this article, we review the state-of-the-art computational progress on Li-ion battery applications of MXene materials in accordance with our systematical DFT calculations. Structural, mechanical, dynamical, and electrical properties of 20 distinct MXene (M: Sc, Ti, V, Cr, Nb, Mo, Hf, Ta, W, and Zr) have been discussed. The battery performances of these MXene monolayers are further investigated by Li-ion binding energies, open circuit voltage values, and Li migration energy barriers. The experimental and theoretical progress up to date demonstrates particularly the potential of non-terminated or pristine MXene materials in Li ion-storage applications. Stability analyses show most of the pristine MXenes should be achievable, however susceptible to the development progress on the experimental growth procedures. Among pristine MXenes, Ti2C, V2C, Sc2C, and Zr2C compounds excel with their high charge/discharge rate prospect due to their extremely low Li diffusion energy barriers. Considering also their higher predicted gravimetric capacities, Sc, Ti, V, and Zr containing MXenes are more promising for their utilization in energy storage applications. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000569868600001 |
Publication Date |
2020-07-16 |
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Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
2515-7655 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
6.9 |
Times cited |
|
Open Access |
|
|
| |
Notes |
|
Approved |
Most recent IF: 6.9; 2020 IF: NA |
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| |
Call Number |
UA @ admin @ c:irua:193748 |
Serial |
7399 |
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| Permanent link to this record |
| |
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| |
|
Author |
Sevik, C.; Çakir, D. |
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| |
Title |
Tailoring Storage Capacity and Ion Kinetics in Ti2CO2/Graphene Heterostructures by Functionalization of Graphene |
Type |
A1 Journal article |
| |
Year |
2019 |
Publication |
Physical review applied |
Abbreviated Journal |
|
|
| |
Volume |
12 |
Issue |
1 |
Pages |
014001 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
Using first-principles calculations, we evaluate the electrochemical performance of heterostructures made up of Ti2CO2 and chemically modified graphene for Li batteries. We find that heteroatom doping and molecule intercalation have a significant impact on the storage capacity and Li migration barrier energies. While N and S doping do not improve the storage capacity, B doping together with molecule interaction make it possible to intercalate two layers of Li, which stick separately to the surface of Ti2CO2 and B-doped graphene. The calculated diffusion-barrier energies (E-diff), which are between 0.3 and 0.4 eV depending on Li concentration, are quite promising for fast charge and discharge rates. Besides, the predicted E-diff as much as 2 eV for the diffusion of the Li atom from the Ti2CO2 surface to the B-doped graphene surface significantly suppresses the interlayer Li migration, which diminishes the charge and discharge rates. The calculated volume and lattice parameter changes indicate that Ti2CO2/graphene hybrid structures exhibit cyclic stability against Li loading and unloading. Consequently, first-principles calculations we perform evidently highlight the favorable effect of molecular intercalation on the capacity improvement of ion batteries. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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| |
Language |
|
Wos |
000473312000001 |
Publication Date |
2019-07-01 |
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| |
Series Editor |
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Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
2331-7019 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
|
Times cited |
|
Open Access |
|
|
| |
Notes |
|
Approved |
no |
|
| |
Call Number |
UA @ admin @ c:irua:193755 |
Serial |
8640 |
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| Permanent link to this record |
| |
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| |
|
Author |
Siriwardane, E.M.D.; Demiroglu, I.; Sevik, C.; Cakir, D. |
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| |
Title |
Achieving Fast Kinetics and Enhanced Li Storage Capacity for Ti3C2O2 by Intercalation of Quinone Molecules |
Type |
A1 Journal article |
| |
Year |
2019 |
Publication |
ACS applied energy materials |
Abbreviated Journal |
|
|
| |
Volume |
2 |
Issue |
2 |
Pages |
1251-1258 |
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| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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| |
Abstract |
Using first-principles calculations, we demonstrated that high lithium storage capacity and fast kinetics are achieved for Ti3C2O2 by preintercalating organic molecules. As a proof-of-concept, two different quinone molecules, namely 1,4-benzoquinone (C6H4O2) and tetrafluoro-1,4-benzoquinone (C6F4O2) were selected as the molecular linkers to demonstrate the feasibility of this interlayer engineering strategy for energy storage. As compared to Ti3C2O2 bilayer without linker molecules, our pillared structures facilitate a much faster ion transport, promising a higher charge/discharge rate for Li. For example, while the diffusion barrier of a single Li ion within pristine Ti3C2O2 bilayer is at least 1.0 eV, it becomes 0.3 eV in pillared structures, which is comparable and even lower than that of commercial materials. At high Li concentrations, the calculated diffusion barriers are as low as 0.4 eV. Out-of-plane migration of Li ions is hindered due to large barrier energy with a value of around 1-1.35 eV. Concerning storage capacity, we can only intercalate one monolayer of Li within pristine Ti3C2O2 bilayer. In contrast, pillared structures offer significantly higher storage capacity. Our calculations showed that at least two layers of Li can be intercalated between Ti3C2O2 layers without forming bulk Li and losing the pillared structure upon Li loading/unloading. A small change in the in-plane lattice parameters (<0.5%) and volume (<1.0%) and ab initio molecular dynamics simulations prove the stability of the pillared structures against Li intercalation and thermal effects. Intercalated molecules avoid the large contraction/expansion of the whole structure, which is one of the key problems in electrochemical energy storage. Pillared structures allow us to realize electrodes with high capacity and fast kinetics. Our results open new research paths for improving the performance of not only MXenes but also other layered materials for supercapacitor and battery applications. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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| |
Language |
|
Wos |
000459948900037 |
Publication Date |
2019-01-04 |
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| |
Series Editor |
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Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
2574-0962 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
|
Times cited |
|
Open Access |
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| |
Notes |
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Approved |
no |
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| |
Call Number |
UA @ admin @ c:irua:193759 |
Serial |
7414 |
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| Permanent link to this record |
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| |
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Author |
Kocabas, T.; Cakir, D.; Sevik, C. |
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| |
Title |
First-principles discovery of stable two-dimensional materials with high-level piezoelectric response |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
Journal Of Physics-Condensed Matter |
Abbreviated Journal |
J Phys-Condens Mat |
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| |
Volume |
33 |
Issue |
11 |
Pages |
115705 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
The rational design of two-dimensional (2D) piezoelectric materials has recently garnered great interest due to their increasing use in technological applications, including sensor technology, actuating devices, energy harvesting, and medical applications. Several materials possessing high piezoelectric response have been reported so far, but a high-throughput first-principles approach to estimate the piezoelectric potential of layered materials has not been performed yet. In this study, we systematically investigated the piezoelectric (e(11), d(11)) and elastic (C-11 and C-12) properties of 128 thermodynamically stable 2D semiconductor materials by employing first-principle methods. Our high-throughput approach demonstrates that the materials containing Group-V elements produce significantly high piezoelectric strain constants, d(11) > 40 pm V-1, and 49 of the materials considered have the e(11) coefficient higher than MoS2 insomuch as BrSSb has one of the largest d(11) with a value of 373.0 pm V-1. Moreover, we established a simple empirical model in order to estimate the d(11) coefficients by utilizing the relative ionic motion in the unit cell and the polarizability of the individual elements in the compounds. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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| |
Language |
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Wos |
000605852800001 |
Publication Date |
2020-12-15 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
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| |
ISSN |
0953-8984 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
2.649 |
Times cited |
|
Open Access |
Not_Open_Access |
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| |
Notes |
|
Approved |
Most recent IF: 2.649 |
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| |
Call Number |
UA @ admin @ c:irua:193761 |
Serial |
7971 |
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| Permanent link to this record |
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Author |
Bulut, P.; Beceren, B.; Yildirim, S.; Sevik, C.; Gurel, T. |
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Title |
Promising room temperature thermoelectric conversion efficiency of zinc-blende AgI from first principles |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
Journal Of Physics-Condensed Matter |
Abbreviated Journal |
J Phys-Condens Mat |
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| |
Volume |
33 |
Issue |
1 |
Pages |
015501 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
The theoretical investigation on structural, vibrational, and electronic properties of zinc-blende (ZB) AgI were carried out employing first principles density functional theory calculations. Thermoelectric properties then were predicted through semi-classical Boltzmann transport equations within the constant relaxation time approximation. Equilibrium lattice parameter, bulk modulus, elastic constants, and vibrational properties were calculated by using generalized gradient approximation. Calculated properties are in good agreement with available experimental values. Electronic and thermoelectric properties were investigated both with and without considering spin-orbit coupling (SOC) effect which is found to have a strong influence on p-type Seebeck coefficient as well as the power factor of the ZB-AgI. By inclusion of SOC, a reduction of the band-gap and p-type Seebeck coefficients as well as the power factor was found which is the indication of that spin-orbit interaction cannot be ignored for p-type thermoelectric properties of the ZB-AgI. By using deformation potential theory for electronic relaxation time and experimentally predicted lattice thermal conductivity, we obtained aZTvalue 1.69 (0.89) at 400 K for n-type (p-type) carrier concentration of 1.5 x 10(18)(4.6 x10(19)) cm(-3)that makes ZB-AgI as a promising room temperature thermoelectric material. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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| |
Language |
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Wos |
000577217600001 |
Publication Date |
2020-09-14 |
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| |
Series Editor |
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Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
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| |
ISSN |
0953-8984 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
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| |
Impact Factor |
2.649 |
Times cited |
|
Open Access |
Not_Open_Access |
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| |
Notes |
|
Approved |
Most recent IF: 2.649 |
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| |
Call Number |
UA @ admin @ c:irua:193762 |
Serial |
8425 |
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| Permanent link to this record |
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Author |
Mobaraki, A.; Sevik, C.; Yapicioglu, H.; Cakir, D.; Gulseren, O. |
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| |
Title |
Temperature-dependent phonon spectrum of transition metal dichalcogenides calculated from the spectral energy density: Lattice thermal conductivity as an application |
Type |
A1 Journal article |
| |
Year |
2019 |
Publication |
Physical review B |
Abbreviated Journal |
|
|
| |
Volume |
100 |
Issue |
3 |
Pages |
035402 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
Predicting the mechanical and thermal properties of quasi-two-dimensional (2D) transition metal dichalco-genides (TMDs) is an essential task necessary for their implementation in device applications. Although rigorous density-functional-theory-based calculations are able to predict mechanical and electronic properties, mostly they are limited to zero temperature. Classical molecular dynamics facilitates the investigation of temperature-dependent properties, but its performance highly depends on the potential used for defining interactions between the atoms. In this study, we calculated temperature-dependent phonon properties of single-layer TMDs, namely, MoS2, MoSe2, WS2, and WSe2, by utilizing Stillinger-Weber-type potentials with optimized sets of parameters with respect to the first-principles results. The phonon lifetimes and contribution of each phonon mode in thermal conductivities in these monolayer crystals are systematically investigated by means of the spectralenergy-density method based on molecular dynamics simulations. The obtained results from this approach are in good agreement with previously available results from the Green-Kubo method. Moreover, detailed analysis of lattice thermal conductivity, including temperature-dependent mode decomposition through the entire Brillouin zone, shed more light on the thermal properties of these 2D crystals. The LA and TA acoustic branches contribute most to the lattice thermal conductivity, while ZA mode contribution is less because of the quadratic dispersion around the Brillouin zone center, particularly in MoSe2 due to the phonon anharmonicity, evident from the redshift, especially in optical modes, by increasing temperature. For all the considered 2D crystals, the phonon lifetime values are compelled by transition metal atoms, whereas the group velocity spectrum is dictated by chalcogen atoms. Overall, the lattice thermal conductivity is linearly proportional with inverse temperature. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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| |
Language |
|
Wos |
000473536400003 |
Publication Date |
2019-07-02 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
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| |
ISSN |
2469-9969; 2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
|
Times cited |
|
Open Access |
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| |
Notes |
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Approved |
no |
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| |
Call Number |
UA @ admin @ c:irua:193764 |
Serial |
8645 |
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| Permanent link to this record |
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| |
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Author |
Kocabas, T.; Ozden, A.; Demiroglu, I.; Cakir, D.; Sevik, C. |
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| |
Title |
Determination of Dynamically Stable Electrenes toward Ultrafast Charging Battery Applications |
Type |
A1 Journal article |
| |
Year |
2018 |
Publication |
The journal of physical chemistry letters |
Abbreviated Journal |
|
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| |
Volume |
9 |
Issue |
15 |
Pages |
4267-4274 |
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| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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| |
Abstract |
Electrenes, an atomically thin form of layered electrides, are very recent members of the 2D materials family. In this work, we employed first principle calculations to determine stable, exfoliatable, and application-promising 2D electrene materials among possible M2X compounds, where M is a group II-A metal and X is a nonmetal element (C, N, P, As, and Sb). The promise of stable electrene compounds for battery applications is assessed via their exfoliation energy, adsorption properties, and migration energy barriers toward relevant Li, Na, K, and Ca atoms. Our calculations revealed five new stable electrene candidates in addition to previously known Ca2N and Sr2N. Among these seven dynamically stable electrenes, Ba2As, Ba2P, Ba2Sb, Ca2N, Sr2N, and Sr2P are found to be very promising for either K or Na ion batteries due to their extremely low migration energy barriers (5-16 meV), which roughly demonstrates 105 times higher mobility than graphene and two to four times higher mobility than other promising 2D materials such as MXene (Mo2C). |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000440956500020 |
Publication Date |
2018-07-11 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
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| |
ISSN |
1948-7185 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
|
Times cited |
|
Open Access |
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| |
Notes |
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Approved |
no |
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| |
Call Number |
UA @ admin @ c:irua:193765 |
Serial |
7779 |
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| Permanent link to this record |
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Author |
Karaaslan, Y.; Yapicioglu, H.; Sevik, C. |
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Title |
Assessment of Thermal Transport Properties of Group-III Nitrides: A Classical Molecular Dynamics Study with Transferable Tersoff-Type Interatomic Potentials |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Physical Review Applied |
Abbreviated Journal |
Phys Rev Appl |
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| |
Volume |
13 |
Issue |
3 |
Pages |
034027 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
In this study, by means of classical molecular dynamics simulations, we investigate the thermal-transport properties of hexagonal single-layer, zinc-blend, and wurtzite phases of BN, AlN, and GaN crystals, which are very promising for the application and design of high-quality electronic devices. With this in mind, we generate fully transferable Tersoff-type empirical interatomic potential parameter sets by utilizing an optimization procedure based on particle-swarm optimization. The predicted thermal properties as well as the structural, mechanical, and vibrational properties of all materials are in very good agreement with existing experimental and first-principles data. The impact of isotopes on thermal transport is also investigated and between approximately 10 and 50% reduction in phonon thermal transport with random isotope distribution is observed in BN and GaN crystals. Our investigation distinctly shows that the generated parameter sets are fully transferable and very useful in exploring the thermal properties of systems containing these nitrides. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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| |
Language |
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Wos |
000518820200003 |
Publication Date |
2020-03-10 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
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| |
ISSN |
2331-7019 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
4.6 |
Times cited |
|
Open Access |
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| |
Notes |
|
Approved |
Most recent IF: 4.6; 2020 IF: 4.808 |
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| |
Call Number |
UA @ admin @ c:irua:193766 |
Serial |
7508 |
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| Permanent link to this record |
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Author |
Kandemir, A.; Ozden, A.; Cagin, T.; Sevik, C. |
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Title |
Thermal conductivity engineering of bulk and one-dimensional Si-Ge nanoarchitectures |
Type |
A1 Journal article |
| |
Year |
2017 |
Publication |
Science and technology of advanced materials |
Abbreviated Journal |
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| |
Volume |
18 |
Issue |
1 |
Pages |
187-196 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Various theoretical and experimental methods are utilized to investigate the thermal conductivity of nanostructured materials; this is a critical parameter to increase performance of thermoelectric devices. Among these methods, equilibrium molecular dynamics (EMD) is an accurate technique to predict lattice thermal conductivity. In this study, by means of systematic EMD simulations, thermal conductivity of bulk Si-Ge structures (pristine, alloy and superlattice) and their nanostructured one dimensional forms with square and circular cross-section geometries (asymmetric and symmetric) are calculated for different crystallographic directions. A comprehensive temperature analysis is evaluated for selected structures as well. The results show that one-dimensional structures are superior candidates in terms of their low lattice thermal conductivity and thermal conductivity tunability by nanostructuring, such as by diameter modulation, interface roughness, periodicity and number of interfaces. We find that thermal conductivity decreases with smaller diameters or cross section areas. Furthermore, interface roughness decreases thermal conductivity with a profound impact. Moreover, we predicted that there is a specific periodicity that gives minimum thermal conductivity in symmetric superlattice structures. The decreasing thermal conductivity is due to the reducing phonon movement in the system due to the effect of the number of interfaces that determine regimes of ballistic and wave transport phenomena. In some nanostructures, such as nanowire superlattices, thermal conductivity of the Si/Ge system can be reduced to nearly twice that of an amorphous silicon thermal conductivity. Additionally, it is found that one crystal orientation, <100>, is better than the <111> crystal orientation in one-dimensional and bulk SiGe systems. Our results clearly point out the importance of lattice thermal conductivity engineering in bulk and nanostructures to produce high-performance thermoelectric materials. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000405949800001 |
Publication Date |
2017-03-13 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
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| |
ISSN |
1468-6996; 1878-5514 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
|
Times cited |
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Open Access |
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Notes |
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Approved |
no |
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Call Number |
UA @ admin @ c:irua:193772 |
Serial |
8662 |
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| Permanent link to this record |
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Author |
Ozbal, G.; Senger, R.T.; Sevik, C.; Sevincli, H. |
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Title |
Ballistic thermoelectric properties of monolayer semiconducting transition metal dichalcogenides and oxides |
Type |
A1 Journal article |
| |
Year |
2019 |
Publication |
Physical review B |
Abbreviated Journal |
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| |
Volume |
100 |
Issue |
8 |
Pages |
085415 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Combining first-principles calculations with Landauer-Mittiker formalism, ballistic thermoelectric transport properties of semiconducting two-dimensional transition metal dichalcogenides (TMDs) and oxides (TMOs) (namely MX2 with M = Cr, Mo, W, Ti, Zr, Hf; X = O, S, Se, Te) are investigated in their 2H and 1T phases. Having computed structural, as well as ballistic electronic and phononic transport properties for all structures, we report the thermoelectric properties of the semiconducting ones. We find that 2H phases of four of the studied structures have very promising thermoelectric properties, unlike their 1T phases. The maximum room temperature p-type thermoelectric figure of merit (ZT) of 1.57 is obtained for 2H-HfSe2, which can be as high as 3.30 at T = 800 K. Additionally, 2H-ZrSe2, 2H-ZrTe2, and 2H-HfS2 have considerable ZT values (both nand p-type), that are above 1 at room temperature. The 1T phases of Zr and Hf-based oxides possess relatively high power factors, however their high lattice thermal conductance values limit their ZT values to below 1 at room temperature. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000480389100007 |
Publication Date |
2019-08-12 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
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| |
ISSN |
2469-9969; 2469-9950 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
|
Times cited |
|
Open Access |
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Notes |
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Approved |
no |
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| |
Call Number |
UA @ admin @ c:irua:193773 |
Serial |
7549 |
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| Permanent link to this record |
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Author |
Mobaraki, A.; Kandemir, A.; Yapicioglu, H.; Gulseren, O.; Sevik, C. |
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Title |
Validation of inter-atomic potential for WS2 and WSe2 crystals through assessment of thermal transport properties |
Type |
A1 Journal article |
| |
Year |
2018 |
Publication |
Computational materials science |
Abbreviated Journal |
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| |
Volume |
144 |
Issue |
|
Pages |
92-98 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
In recent years, transition metal dichalcogenides (TMDs) displaying astonishing properties are emerged as a new class of two-dimensional layered materials. The understanding and characterization of thermal transport in these materials are crucial for efficient engineering of 2D TMD materials for applications such as thermoelectric devices or overcoming general overheating issues. In this work, we obtain accurate Stillinger-Weber type empirical potential parameter sets for single-layer WS2 and WSe2 crystals by utilizing particle swarm optimization, a stochastic search algorithm. For both systems, our results are quite consistent with first-principles calculations in terms of bond distances, lattice parameters, elastic constants and vibrational properties. Using the generated potentials, we investigate the effect of temperature on phonon energies and phonon linewidth by employing spectral energy density analysis. We compare the calculated frequency shift with respect to temperature with corresponding experimental data, clearly demonstrating the accuracy of the generated inter-atomic potentials in this study. Also, we evaluate the lattice thermal conductivities of these materials by means of classical molecular dynamics simulations. The predicted thermal properties are in very good agreement with the ones calculated from first-principles. (C) 2017 Elsevier B.V. All rights reserved. |
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Wos |
000424902300013 |
Publication Date |
2017-12-16 |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0927-0256 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Times cited |
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Open Access |
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Notes |
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Approved |
no |
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Call Number |
UA @ admin @ c:irua:193774 |
Serial |
8729 |
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Author |
Siriwardane, E.M.D.; Karki, P.; Sevik, C.; Cakir, D. |
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Title |
Electronic and mechanical properties of stiff rhenium carbide monolayers: A first-principles investigation |
Type |
A1 Journal article |
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Year |
2018 |
Publication |
Applied surface science |
Abbreviated Journal |
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Volume |
458 |
Issue |
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Pages |
762-768 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
In this study, we predicted two new stable metallic Re-C based monolayer structures with a rectangular (r-ReC2) and a hexagonal (h-Re2C) crystal symmetry using first-principle calculations based on density functional theory. Our results obtained from mechanical and phonon calculations and high-temperature molecular dynamic simulations clearly proved the stability of these two-dimensional (2D) crystals. Interestingly, Re-C monolayers in common transition metal carbide structures (i.e. MXenes) were found to be unstable, contrary to expectations. We found that the stable structures, i.e. r-ReC2 and h-Re2C, display superior mechanical properties over the well-known 2D materials. The Young's modulus for r-ReC2 and h-Re2C are extremely high and were calculated as 351 (1310) and 617 (804) N/m (GPa), respectively. Both materials have larger Young's modulus values than the most of the well-known 2D materials. We showed that the combination of the short strong directional p-d bonds, the high coordination number of atoms in the unit-cell and high valence electron density result in strong mechanical properties. Due to its crystal structure, the r-ReC2 monolayer has anisotropic mechanical properties and the crystallographic direction parallel to the C-2 dimers is stiffer compared to perpendicular direction due to strong covalent bonding within C-2 dimers. h-Re2C was derived from the corresponding bulk structure for which we determined the critical thickness for the dynamically stable bulk-derived monolayer structures. In addition, we also investigated the electronic of these two stable structures. Both exhibit metallic behavior and Re-5d orbitals dominate the states around the Fermi level. Due to their ultra high mechanical stability and stiffness, these novel Re-C monolayers can be exploited in various engineering applications. |
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Wos |
000441400000088 |
Publication Date |
2018-07-11 |
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Series Editor |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0169-4332 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Times cited |
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Open Access |
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Notes |
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Approved |
no |
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Call Number |
UA @ admin @ c:irua:193776 |
Serial |
7875 |
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