| Records |
| Author |
Demiroglu, I.; Karaaslan, Y.; Kocabas, T.; Keceli, M.; Vazquez-Mayagoitia, A.; Sevik, C. |
| Title |
Computation of the thermal expansion coefficient of graphene with Gaussian approximation potentials |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Journal Of Physical Chemistry C |
Abbreviated Journal |
J Phys Chem C |
| Volume |
125 |
Issue |
26 |
Pages |
14409-14415 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
| Abstract |
Direct experimental measurement of thermal expansion coefficient without substrate effects is a challenging task for two-dimensional (2D) materials, and its accurate estimation with large-scale ab initio molecular dynamics is computationally very expensive. Machine learning-based interatomic potentials trained with ab initio data have been successfully used in molecular dynamics simulations to decrease the computational cost without compromising the accuracy. In this study, we investigated using Gaussian approximation potentials to reproduce the density functional theory-level accuracy for graphene within both lattice dynamical and molecular dynamical methods, and to extend their applicability to larger length and time scales. Two such potentials are considered, GAP17 and GAP20. GAP17, which was trained with pristine graphene structures, is found to give closer results to density functional theory calculations at different scales. Further vibrational and structural analyses verify that the same conclusions can be deduced with density functional theory level in terms of the reasoning of the thermal expansion behavior, and the negative thermal expansion behavior is associated with long-range out-of-plane phonon vibrations. Thus, it is argued that the enabled larger system sizes by machine learning potentials may even enhance the accuracy compared to small-size-limited ab initio molecular dynamics. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000672734100027 |
Publication Date |
2021-06-24 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1932-7447; 1932-7455 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
4.536 |
Times cited |
|
Open Access |
OpenAccess |
| Notes |
|
Approved  |
Most recent IF: 4.536 |
| Call Number |
UA @ admin @ c:irua:179850 |
Serial |
7719 |
| Permanent link to this record |
| |
|
| |
| Author |
Korkmaz, Y.A.; Bulutay, C.; Sevik, C. |
| Title |
k · p parametrization and linear and circular dichroism in strained monolayer (Janus) transition metal dichalcogenides from first-principles |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Journal Of Physical Chemistry C |
Abbreviated Journal |
J Phys Chem C |
| Volume |
125 |
Issue |
13 |
Pages |
7439-7450 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
| Abstract |
Semiconductor monolayer transition metal dichalcogenides (TMDs) have brought a new paradigm by introducing optically addressable valley degree of freedom. Concomitantly, their high flexibility constitutes a unique platform that links optics to mechanics via valleytronics. With the intention to expedite the research in this direction, we investigated ten TMDs, namely MoS2, MoSe2, MoTe2, WS2, WSe2, WTe2, MoSSe, MoSeTe, WSSe, and WSeTe, which particularly includes their so-called janus types (JTMDs). First, we obtained their electronic band structures using regular and hybrid density functional theory (DFT) calculations in the presence of the spin-orbit coupling and biaxial or uniaxial strain. Our DFT results indicated that against the expectations based on their reported piezoelectric behavior, JTMDs typically interpolated between the standard band properties of the constituent TMDs without producing a novel feature. Next, by fitting to our DFT data we generated both spinless and spinful k center dot p parameter sets which are quite accurate over the K valley where the optical activity occurs. As an important application of this parametrization, we considered the circular and linear dichroism under strain. Among the studied (J)TMDs, WTe2 stood out with its largest linear dichroism under uniaxial strain because of its narrower band gap and large K valley uniaxial deformation potential. This led us to suggest WTe2 monolayer membranes for optical polarization-based strain measurements, or conversely, as strain tunable optical polarizers. |
| 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 |
|
| Language |
|
Wos |
000639044400045 |
Publication Date |
2021-03-26 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1932-7447; 1932-7455 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
4.536 |
Times cited |
|
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: 4.536 |
| Call Number |
UA @ admin @ c:irua:178264 |
Serial |
8136 |
| Permanent link to this record |
| |
|
| |
| Author |
Shenderova, O.; Hens, S.; Vlasov, I.; Turner, S.; Lu, Y.-G.; Van Tendeloo, G.; Schrand, A.; Burikov, S.A.; Dolenko, T.A. |
| Title |
Carbon-dot-decorated nanodiamonds |
Type |
A1 Journal article |
| Year |
2014 |
Publication |
Particle and particle systems characterization |
Abbreviated Journal |
Part Part Syst Char |
| Volume |
31 |
Issue |
5 |
Pages |
580-590 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
| Abstract |
The synthesis of a new class of fluorescent carbon nanomaterials, carbon-dot-decorated nanodiamonds (CDD-ND), is reported. These CDD-NDs are produced by specific acid treatment of detonation soot, forming tiny rounded sp2 carbon species (carbon dots), 12 atomic layers thick and 12 nm in size, covalently attached to the surface of the detonation diamond nanoparticles. A combination of nanodiamonds bonded with a graphitic phase as a starting material and the application of graphite intercalated acids for oxidation of the graphitic carbon is necessary for the successful production of CDD-ND. The CDD-ND photoluminescence (PL) is stable, 20 times more intense than the intrinsic PL of well-purified NDs and can be tailored by changing the oxidation process parameters. Carbon-dot-decorated DNDs are shown to be excellent probes for bioimaging applications and inexpensive additives for PL nanocomposites. |
| Address |
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| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
Weinheim |
Editor |
|
| Language |
|
Wos |
000335518900008 |
Publication Date |
2014-01-13 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0934-0866; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
4.474 |
Times cited |
30 |
Open Access |
|
| Notes |
Fwo; 262348 Esmi; 246791 Countatoms |
Approved |
Most recent IF: 4.474; 2014 IF: 3.081 |
| Call Number |
UA @ lucian @ c:irua:117332 |
Serial |
280 |
| Permanent link to this record |
| |
|
| |
| Author |
Rizzo, F.; Augieri, A.; Angrisani Armenio, A.; Galluzzi, V.; Mancini, A.; Pinto, V.; Rufoloni, A.; Vannozzi, A.; Bianchetti, M.; Kursumovic, A.; MacManus-Driscoll, J.L.; Meledin, A.; Van Tendeloo, G.; Celentano, G. |
| Title |
Enhanced 77K vortex-pinning in YBa2Cu3O7−x films with Ba2YTaO6 and mixed Ba2YTaO6 + Ba2YNbO6 nano-columnar inclusions with irreversibility field to 11T |
Type |
A1 Journal article |
| Year |
2016 |
Publication |
APL materials |
Abbreviated Journal |
Apl Mater |
| Volume |
4 |
Issue |
4 |
Pages |
061101 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
| Abstract |
Pulsed laser deposited thin YBa2Cu3O7−x (YBCO) films with pinning additions of 5at.% Ba2YTaO6 (BYTO) were compared to films with 2.5at.% Ba2YTaO6 + 2.5at.% Ba2YNbO6 (BYNTO) additions. Excellent magnetic flux-pinning at 77 K was obtained with remarkably high irreversibility fields greater than 10T (YBCO-BYTO) and 11T (YBCO-BYNTO), representing the highest ever achieved values in YBCO films. |
| Address |
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| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000379042400002 |
Publication Date |
2016-06-08 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2166-532X |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
4.335 |
Times cited |
19 |
Open Access |
|
| Notes |
This work was financially supported by EUROTAPES, a collaborative project funded by the European Commission’s Seventh Framework Program (FP7 / 2007-2013) under Grant Agreement no. 280432 |
Approved |
Most recent IF: 4.335 |
| Call Number |
c:irua:133785 |
Serial |
4077 |
| Permanent link to this record |
| |
|
| |
| Author |
Belov, I.; Vermeiren, V.; Paulussen, S.; Bogaerts, A. |
| Title |
Carbon dioxide dissociation in a microwave plasma reactor operating in a wide pressure range and different gas inlet configurations |
Type |
A1 Journal article |
| Year |
2018 |
Publication |
Journal of CO2 utilization |
Abbreviated Journal |
J Co2 Util |
| Volume |
24 |
Issue |
|
Pages |
386-397 |
| Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| Abstract |
Microwave (MW) plasmas represent a promising solution for efficient CO2 dissociation. MW discharges are also very versatile and can be sustained at various pressure and gas flow regimes. To identify the most favorable conditions for the further scale-up of the CO2 decomposition reaction, a MW plasma reactor operating in pure CO2 in a wide pressure range (200 mbar–1 bar) is studied. Three different gas flow configurations are explored: a direct, reverse and a vortex regime. The CO2 conversion and energy efficiency drop almost linearly with increasing pressure, regardless of the gas flow regime. The results obtained in the direct flow configuration underline the importance of post-discharge cooling, as the exhaust of the MW plasma reactor in this regime expanded into the vacuum chamber without additional quenching. As a result, this system yields exhaust temperatures of up to 1000 K, which explains the lowest conversion (∼3.5% at 200 mbar and 2% at 1 bar). A post-discharge cooling step is introduced for the reverse gas inlet regime and allows the highest conversion to be achieved (∼38% at 200 mbar and 6.2% at 1 bar, with energy efficiencies of 23% and 3.7%). Finally, a tangential gas inlet is utilized in the vortex configuration to generate a swirl flow pattern. This results in the generation of a stable discharge in a broader range of CO2 flows (15–30 SLM) and the highest energy efficiencies obtained in this study (∼25% at 300 mbar and ∼13% at 1 bar, at conversions of 21% and 12%). The experimental results are complemented with computational fluid dynamics simulations and with the analysis of the latest literature to identify the further research directions. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000428234500045 |
Publication Date |
2018-03-15 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2212-9820 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
4.292 |
Times cited |
8 |
Open Access |
Not_Open_Access: Available from 16.03.2020
|
| Notes |
The research leading to these results has received funding from the European Union Seventh Framework Programme (FP7-PEOPLE-2013- ITN) under Grant Agreement№606889 (R |
Approved |
Most recent IF: 4.292 |
| Call Number |
PLASMANT @ plasmant @c:irua:150874 |
Serial |
4955 |
| Permanent link to this record |
| |
|
| |
| Author |
Kaliyappan, P.; Paulus, A.; D’Haen, J.; Samyn, P.; Uytdenhouwen, Y.; Hafezkhiabani, N.; Bogaerts, A.; Meynen, V.; Elen, K.; Hardy, A.; Van Bael, M.K. |
| Title |
Probing the impact of material properties of core-shell SiO₂@TiO₂ spheres on the plasma-catalytic CO₂ dissociation using a packed bed DBD plasma reactor |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Journal Of Co2 Utilization |
Abbreviated Journal |
J Co2 Util |
| Volume |
46 |
Issue |
|
Pages |
101468 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Laboratory of adsorption and catalysis (LADCA); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| Abstract |
Plasma catalysis, a promising technology for conversion of CO2 into value-added chemicals near room temperature, is gaining increasing interest. A dielectric barrier discharge (DBD) plasma has attracted attention due to its simple design and operation at near ambient conditions, ease to implement catalysts in the plasma zone and upscaling ability to industrial applications. To improve its main drawbacks, being relatively low conversion and energy efficiency, a packing material is used in the plasma discharge zone of the reactor, sometimes decorated by a catalytic material. Nevertheless, the extent to which different properties of the packing material influence plasma performance is still largely unexplored and unknown. In this study, the particular effect of synthesis induced differences in the morphology of a TiO2 shell covering a SiO2 core packing material on the plasma conversion of CO2 is studied. TiO2 has been successfully deposited around 1.6–1.8 mm sized SiO2 spheres by means of spray coating, starting from aqueous citratoperoxotitanate(IV) precursors. Parameters such as concentration of the Ti(IV) precursor solutions and addition of a binder were found to affect the shells’ properties and surface morphology and to have a major impact on the CO2 conversion in a packed bed DBD plasma reactor. Core-shell SiO2@TiO2 obtained from 0.25 M citratoperoxotitante(IV) precursors with the addition of a LUDOX binder showed the highest CO2 conversion 37.7% (at a space time of 70 s corresponding to an energy efficiency of 2%) and the highest energy efficiency of 4.8% (at a space time of 2.5 s corresponding to a conversion of 3%). |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000634280300004 |
Publication Date |
2021-02-15 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2212-9820 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
4.292 |
Times cited |
|
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: 4.292 |
| Call Number |
UA @ admin @ c:irua:175958 |
Serial |
6773 |
| Permanent link to this record |
| |
|
| |
| Author |
Suslu, A.; Wu, K.; Sahin, H.; Chen, B.; Yang, S.; Cai, H.; Aoki, T.; Horzum, S.; Kang, J.; Peeters, F.M.; Tongay, S.; |
| Title |
Unusual dimensionality effects and surface charge density in 2D Mg(OH)2 |
Type |
A1 Journal article |
| Year |
2016 |
Publication |
Scientific reports |
Abbreviated Journal |
Sci Rep-Uk |
| Volume |
6 |
Issue |
6 |
Pages |
20525 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
| Abstract |
We present two-dimensional Mg(OH)(2) sheets and their vertical heterojunctions with CVD-MoS2 for the first time as flexible 2D insulators with anomalous lattice vibration and chemical and physical properties. New hydrothermal crystal growth technique enabled isolation of environmentally stable monolayer Mg(OH)(2) sheets. Raman spectroscopy and vibrational calculations reveal that the lattice vibrations of Mg(OH)(2) have fundamentally different signature peaks and dimensionality effects compared to other 2D material systems known to date. Sub-wavelength electron energy-loss spectroscopy measurements and theoretical calculations show that Mg(OH)(2) is a 6 eV direct-gap insulator in 2D, and its optical band gap displays strong band renormalization effects from monolayer to bulk, marking the first experimental confirmation of confinement effects in 2D insulators. Interestingly, 2D-Mg(OH)(2) sheets possess rather strong surface polarization (charge) effects which is in contrast to electrically neutral h-BN materials. Using 2D-Mg(OH)(2) sheets together with CVD-MoS2 in the vertical stacking shows that a strong change transfer occurs from n-doped CVD-MoS2 sheets to Mg(OH)(2), naturally depleting the semiconductor, pushing towards intrinsic doping limit and enhancing overall optical performance of 2D semiconductors. Results not only establish unusual confinement effects in 2D-Mg(OH)(2), but also offer novel 2D-insulating material with unique physical, vibrational, and chemical properties for potential applications in flexible optoelectronics. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
Nature Publishing Group |
Place of Publication |
London |
Editor |
|
| Language |
|
Wos |
000369510300001 |
Publication Date |
2016-02-05 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2045-2322 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
4.259 |
Times cited |
39 |
Open Access |
|
| Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem foundation of the Flemish government. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). HS is supported by a FWO Pegasus Long Marie Curie Fellowship. JK is supported by a FWO Pegasus-short Marie Curie Fellowship. We acknowledge the use of John M. Cowley Center for High Resolution Electron Microscopy at Arizona State University. ; |
Approved |
Most recent IF: 4.259 |
| Call Number |
UA @ lucian @ c:irua:131615 |
Serial |
4272 |
| Permanent link to this record |
| |
|
| |
| Author |
Akbulut, S.; Cevik, U.; Van, A.A.; De Wael, K.; Van Grieken, R. |
| Title |
Precision and accuracy of ST-EDXRF performance for As determination comparing with ICP-MS and evaluation of As deviation in the soil media |
Type |
A1 Journal article |
| Year |
2014 |
Publication |
Chemosphere |
Abbreviated Journal |
Chemosphere |
| Volume |
96 |
Issue |
|
Pages |
16-22 |
| Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
| Abstract |
The present study was conducted to (i) determine the precision and accuracy of arsenic measurement in soil samples using ST-EDXRF by comparison with the results of ICP-MS analyses and (ii) identify the relationship of As concentration with soil characteristics. For the analysis of samples, inductively coupled plasma mass spectrometry (ICP-MS) and energy dispersive X-ray fluorescence spectrometry (EDXRF) were performed. According to the results found in the soil samples, the addition of HCl to HNO3, used for the digestion gave significant variations in the recovery of As. However, spectral interferences between peaks for As and Pb can affect detection limits and accuracy for XRF analysis. When comparing the XRF and ICP-MS results a correlation was observed with R2 = 0.8414. This means that using a ST-EDXRF spectrometer, it is possible to achieve accurate and precise analysis by the calibration of certified reference materials and choosing an appropriate secondary target. On the other hand, with regard to soil characteristics analyses, the study highlighted that As is mostly anthropogenically enriched in the studied area. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000328182200002 |
Publication Date |
2013-08-14 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0045-6535; 1879-1298 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
4.208 |
Times cited |
5 |
Open Access |
|
| Notes |
; ; |
Approved |
Most recent IF: 4.208; 2014 IF: 3.340 |
| Call Number |
UA @ admin @ c:irua:109437 |
Serial |
5782 |
| Permanent link to this record |
| |
|
| |
| Author |
Trashin, S.; De Jong, M.; Luyckx, E.; Dewilde, S.; De Wael, K. |
| Title |
Electrochemical evidence for neuroglobin activity on NO at physiological concentrations |
Type |
A1 Journal article |
| Year |
2016 |
Publication |
Journal of biological chemistry |
Abbreviated Journal |
J Biol Chem |
| Volume |
291 |
Issue |
36 |
Pages |
18959-18966 |
| Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
| Abstract |
The true function of neuroglobin (Ngb) and, particularly, human Ngb (NGB) has been under debate since its discovery 15 years ago. It has been expected to play a role in oxygen binding/supply, but a variety of other functions have been put forward, including NO dioxygenase activity. However, in vitro studies that could unravel these potential roles have been hampered by the lack of an Ngb-specific reductase. In this work, we used electrochemical measurements to investigate the role of an intermittent internal disulfide bridge in determining NO oxidation kinetics at physiological NO concentrations. The use of a polarized electrode to efficiently interconvert the ferric (Fe3+) and ferrous (Fe2+) forms of an immobilized NGB showed that the disulfide bridge both defines the kinetics of NO dioxygenase activity and regulates appearance of the free ferrous deoxy-NGB, which is the redox active form of the protein in contrast to oxy-NGB. Our studies further identified a role for the distal histidine, interacting with the hexacoordinated iron atom of the heme, in oxidation kinetics. These findings may be relevant in vivo, for example in blocking apoptosis by reduction of ferric cytochrome c, and gentle tuning of NO concentration in the tissues. |
| Address |
|
| Corporate Author |
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Thesis |
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| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000383242300031 |
Publication Date |
2016-07-12 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0021-9258; 1083-351x |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
4.125 |
Times cited |
11 |
Open Access |
|
| Notes |
; This work was supported by Fonds Wetenschappelijk Onderzoek (FWO) Grant G.0687.13 and Universiteit Antwerpen GOA BOF 28312. The authors declare that they have no conflicts of interest with the contents of this article. ; |
Approved |
Most recent IF: 4.125 |
| Call Number |
UA @ admin @ c:irua:134340 |
Serial |
5590 |
| Permanent link to this record |
| |
|
| |
| Author |
Mefford, J.T.; Kurilovich, A.A.; Saunders, J.; Hardin, W.G.; Abakumov, A.M.; Forslund, R.P.; Bonnefont, A.; Dai, S.; Johnston, K.P.; Stevenson, K.J. |
| Title |
Decoupling the roles of carbon and metal oxides on the electrocatalytic reduction of oxygen on La1-xSrxCoO3-\delta perovskite composite electrodes |
Type |
A1 Journal article |
| Year |
2019 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
| Volume |
21 |
Issue |
6 |
Pages |
3327-3338 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| Abstract |
Perovskite oxides are active room-temperature bifunctional oxygen electrocatalysts in alkaline media, capable of performing the oxygen reduction reaction (ORR) and oxygen evolution reaction (OER) with lower combined overpotentials relative to their precious metal counterparts. However, their semiconducting nature necessitates the use of activated carbons as conductive supports to generate applicably relevant current densities. In efforts to advance the performance and theory of oxide electrocatalysts, the chemical and physical properties of the oxide material often take precedence over contributions from the conductive additive. In this work, we find that carbon plays an important synergistic role in improving the performance of La1-xSrxCoO3- (0 x 1) electrocatalysts through the activation of O-2 and spillover of radical oxygen intermediates, HO2- and O-2(-), which is further reduced through chemical decomposition of HO2- on the perovskite surface. Through a combination of thin-film rotating disk electrochemical characterization of the hydrogen peroxide intermediate reactions (hydrogen peroxide reduction reaction (HPRR), hydrogen peroxide oxidation reaction (HPOR)) and oxygen reduction reaction (ORR), surface chemical analysis, HR-TEM, and microkinetic modeling on La1-xSrxCoO3- (0 x 1)/carbon (with nitrogen and non-nitrogen doped carbons) composite electrocatalysts, we deconvolute the mechanistic aspects and contributions to reactivity of the oxide and carbon support. |
| Address |
|
| Corporate Author |
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Thesis |
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| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000459584900049 |
Publication Date |
2019-01-18 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1463-9076; 1463-9084 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
4.123 |
Times cited |
5 |
Open Access |
OpenAccess |
| Notes |
; Financial support for this work was provided by the R. A. Welch Foundation (grants F-1529 and F-1319). S. D. was supported as part of the Fluid Interface Reactions, Structures and Transport (FIRST) Center, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, and Office of Basic Energy Sciences. ; |
Approved |
Most recent IF: 4.123 |
| Call Number |
UA @ admin @ c:irua:158625 |
Serial |
5244 |
| Permanent link to this record |
| |
|
| |
| Author |
Dabral, A.; Lu, A.K.A.; Chiappe, D.; Houssa, M.; Pourtois, G. |
| Title |
A systematic study of various 2D materials in the light of defect formation and oxidation |
Type |
A1 Journal article |
| Year |
2019 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
| Volume |
21 |
Issue |
3 |
Pages |
1089-1099 |
| Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| Abstract |
The thermodynamic aspects of various 2D materials are explored using Density Functional Theory (DFT). Various metal chalcogenides (MX2, M = metal, chalcogen X = S, Se, Te) are investigated with respect to their interaction and stability under different ambient conditions met in the integration process of a transistor device. Their interaction with high- dielectrics is also addressed, in order to assess their possible integration in Complementary Metal Oxide Semiconductor (CMOS) field effect transistors. 2D materials show promise for high performance nanoelectronic devices, but the presence of defects (vacancies, grain boundaries,...) can significantly impact their electronic properties. To assess the impact of defects, their enthalpies of formation and their signature levels in the density of states have been studied. We find, consistently with literature reports, that chalcogen vacancies are the most likely source of defects. It is shown that while pristine 2D materials are in general stable whenever set in contact with different ambient atmospheres, the presence of defective sites affects the electronic properties of the 2D materials to varying degrees. We observe that all the 2D materials studied in the present work show strong reactivity towards radical oxygen plasma treatments while reactivity towards other common gas phase chemical such as O-2 and H2O and groups present at the high- surface varies significantly between species. While energy band-gaps, effective masses and contact resistivities are key criteria in selection of 2D materials for scaled CMOS and tunneling based devices, the phase and ambient stabilities might also play a very important role in the development of reliable nanoelectronic applications. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000456147000009 |
Publication Date |
2018-12-19 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1463-9076; 1463-9084 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
4.123 |
Times cited |
1 |
Open Access |
Not_Open_Access |
| Notes |
|
Approved |
Most recent IF: 4.123 |
| Call Number |
UA @ admin @ c:irua:156715 |
Serial |
5267 |
| Permanent link to this record |
| |
|
| |
| Author |
Dong, Y.; Chen, S.-Y.; Lu, Y.; Xiao, Y.-X.; Hu, J.; Wu, S.-M.; Deng, Z.; Tian, G.; Chang, G.-G.; Li, J.; Lenaerts, S.; Janiak, C.; Yang, X.-Y.; Su, B.-L. |
| Title |
Hierarchical MoS2@TiO2 heterojunctions for enhanced photocatalytic performance and electrocatalytic hydrogen evolution |
Type |
A1 Journal article |
| Year |
2018 |
Publication |
Chemistry: an Asian journal |
Abbreviated Journal |
Chem-Asian J |
| Volume |
13 |
Issue |
12 |
Pages |
1609-1615 |
| Keywords |
A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL) |
| Abstract |
Hierarchical MoS2@TiO2 heterojunctions were synthesized through a one-step hydrothermal method by using protonic titanate nanosheets as the precursor. The TiO2 nanosheets prevent the aggregation of MoS2 and promote the carrier transfer efficiency, and thus enhance the photocatalytic and electrocatalytic activity of the nanostructured MoS2. The obtained MoS2@TiO2 has significantly enhanced photocatalytic activity in the degradation of rhodamineB (over 5.2times compared with pure MoS2) and acetone (over 2.8times compared with pure MoS2). MoS2@TiO2 is also beneficial for electrocatalytic hydrogen evolution (26times compared with pure MoS2, based on the cathodic current density). This work offers a promising way to prevent the self-aggregation of MoS2 and provides a new insight for the design of heterojunctions for materials with lattice mismatches. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000435773300011 |
Publication Date |
2018-04-10 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1861-4728; 1861-471x |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
4.083 |
Times cited |
22 |
Open Access |
|
| Notes |
; This work was supported by the National Key R&D Program of China (2017YFC1103800), PCSIRT (IRT15R52), NSFC (U1662134, U1663225, 51472190, 51611530672, 51503166, 21706199, 21711530705), ISTCP (2015DFE52870), HPNSF (2016CFA033, 2017CFB487), and SKLPPC (PPC2016007). ; |
Approved |
Most recent IF: 4.083 |
| Call Number |
UA @ admin @ c:irua:151971 |
Serial |
5956 |
| Permanent link to this record |
| |
|
| |
| Author |
Van Winckel, T.; Cools, J.; Vlaeminck, S.E.; Joos, P.; Van Meenen, E.; Borregán-Ochando, E.; Van Den Steen, K.; Geerts, R.; Vandermoere, F.; Blust, R. |
| Title |
Towards harmonization of water quality management : a comparison of chemical drinking water and surface water quality standards around the globe |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Journal Of Environmental Management |
Abbreviated Journal |
J Environ Manage |
| Volume |
298 |
Issue |
|
Pages |
113447-12 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL); Centre for Research on Environmental and Social Change |
| Abstract |
Water quality standards (WQS) set the legal definition for safe and desirable water. WQS impose regulatory concentration limits to act as a jurisdiction-specific legislative risk-management tool. Despite its importance in shaping a universal definition of safe, clean water, little information exists with respect to (dis)similarity of chemical WQS worldwide. Therefore, this paper compares chemical WQS for drinking and surface water matrices in eight jurisdictions representing a global geographic distribution: Australia, Brazil, Canada, China, the European Union, the region of Flanders in Belgium, the United States of America, and South Africa. The World Health Organization's list is used as a reference for drinking water standards. Sørensen–Dice indices (SDI) showed little qualitative similarity in the compounds that are regulated in drinking water (median SDI = 40%) and surface water (median SDI = 33%), indicating that the heterogeneity within a matrix is substantial at the level of the standard. Quantitative similarity for matching standards was higher than the qualitative per Kendall correlation (median = 0.73 and 0.58 for drinking water and surface water respectively), yet variance observed within standards remained inexplicably high for organic compounds. Variations in WQS were more pronounced for organic compounds. Most differences cannot be easily explained from a toxicological or risk-based point-of-view. Historical development, ease of measurement, and (toxicological) knowledge gaps on the risk of a vast number of organic compounds are theorized to be the drivers. Therefore, this study argues for a more tailored, risk-based approach in which standards incorporated into water safety plans are dynamically set for compounds that are persistent and could pose a risk for human health and/or aquatic ecosystems. Global variations in WQS should therefore not necessarily be avoided but rather globally harmonized with enough flexibility to ensure a global, up-to-date definition of safe and desirable water everywhere. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000700577400005 |
Publication Date |
2021-08-19 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0301-4797 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
4.01 |
Times cited |
|
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: 4.01 |
| Call Number |
UA @ admin @ c:irua:180765 |
Serial |
8681 |
| Permanent link to this record |
| |
|
| |
| Author |
Lundeberg, M.B.; Gao, Y.; Asgari, R.; Tan, C.; Van Duppen, B.; Autore, M.; Alonso-Gonzalez, P.; Woessner, A.; Watanabe, K.; Taniguchi, T.; Hillenbrand, R.; Hone, J.; Polini, M.; Koppens, F.H.L. |
| Title |
Tuning quantum nonlocal effects in graphene plasmonics |
Type |
A1 Journal article |
| Year |
2017 |
Publication |
Science |
Abbreviated Journal |
Science |
| Volume |
357 |
Issue |
6347 |
Pages |
187-190 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
| Abstract |
The response of electron systems to electrodynamic fields that change rapidly in space is endowed by unique features, including an exquisite spatial nonlocality. This can reveal much about the materials' electronic structure that is invisible in standard probes that use gradually varying fields. Here, we use graphene plasmons, propagating at extremely slow velocities close to the electron Fermi velocity, to probe the nonlocal response of the graphene electron liquid. The near-field imaging experiments reveal a parameter-free match with the full quantum description of the massless Dirac electron gas, which involves three types of nonlocal quantum effects: single-particle velocity matching, interaction-enhanced Fermi velocity, and interaction-reduced compressibility. Our experimental approach can determine the full spatiotemporal response of an electron system. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
Washington, D.C. |
Editor |
|
| Language |
|
Wos |
000405391700042 |
Publication Date |
2017-07-19 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0036-8075; 1095-9203 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
37.205 |
Times cited |
87 |
Open Access |
|
| Notes |
; F.H.L.K., M.P., and R.H. acknowledge support by the European Union Seventh Framework Programme under grant agreement no. 696656 Graphene Flagship. M. P. acknowledges support by Fondazione Istituto Italiano di Tecnologia. F. H. L. K. acknowledges financial support from the European Union Seventh Framework Programme under the ERC starting grant (307806, CarbonLight) and project GRASP (FP7-ICT-2013-613024-GRASP). F. H. L. K. acknowledges support from the Spanish Ministry of Economy and Competitiveness, through the “ Severo Ochoa” Programme for Centres of Excellence in R& D (SEV-2015-0522), support by Fundacio Cellex Barcelona, CERCA Programme/Generalitat de Catalunya, the Mineco grants Ramon y Cajal (RYC-2012-12281), Plan Nacional (FIS2013-47161-P and FIS2014-59639-JIN), and support from the Government of Catalonia through the SGR grant (2014-SGR-1535). R. H. acknowledges support from the Spanish Ministry of Economy and Competitiveness (national project MAT-2015-65525-R). P. A-G. acknowledges financial support from the national project FIS2014-60195-JIN and the ERC starting grant 715496, 2DNANOPTICA. K. W. and T. T. acknowledge support from the Elemental Strategy Initiative conducted by the MEXT, Japan, and JSPS KAKENHI grant numbers JP26248061, JP15K21722, and JP25106006. Y. G., C. T., and J. H. acknowledge support from the U. S. Office of Naval Research N00014-13-1-0662. C. T. was supported under contract FA9550-11-C-0028 and awarded by the Department of Defense, Air Force Office of Scientific Research, National Defense Science and Engineering Graduate (NDSEG) Fellowship, 32 CFR 168a. This research used resources of the Center for Functional Nanomaterials, which is a U. S. Department of Energy Office of Science Facility at Brookhaven National Laboratory under contract no. DE-SC0012704. B. V. D. acknowledges support from the Flemish Science Foundation (FWO-Vl) by a postdoctoral fellowship. M. P. is extremely grateful for the financial support granted by ICFO during a visit in August 2016. This work used open source software (www. python. org, www. matplotlib. org, and www. blender. org). R. H. is cofounder of Neaspec GmbH, a company producing scattering-type scanning near-field optical microscope systems such as the ones used in this study. All other authors declare no competing financial interests. ; |
Approved |
Most recent IF: 37.205 |
| Call Number |
UA @ lucian @ c:irua:144833 |
Serial |
4730 |
| Permanent link to this record |
| |
|
| |
| Author |
Rezaei, M.; Ghasemitarei, M.; Razzokov, J.; Yusupov, M.; Ghorbanalilu, M.; Ejtehadi, M.R. |
| Title |
In silico study of the impact of oxidation on pyruvate transmission across the hVDAC1 protein channel |
Type |
A1 Journal article |
| Year |
2024 |
Publication |
Archives of biochemistry and biophysics |
Abbreviated Journal |
|
| Volume |
751 |
Issue |
|
Pages |
109835-109837 |
| Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| Abstract |
The overexpression of voltage dependent anion channels (VDACs), particularly VDAC1, in cancer cells compared to normal cells, plays a crucial role in cancer cell metabolism, apoptosis regulation, and energy homeostasis. In this study, we used molecular dynamics (MD) simulations to investigate the effect of a low level of VDAC1 oxidation (induced e.g., by cold atmospheric plasma (CAP)) on the pyruvate (Pyr) uptake by VDAC1. Inhibiting Pyr uptake through VDAC1 can suppress cancer cell proliferation. Our primary target was to study the translocation of Pyr across the native and oxidized forms of hVDAC1, the human VDAC1. Specifically, we employed MD simulations to analyze the hVDAC1 structure by modifying certain cysteine residues to cysteic acids and methionine residues to methionine sulfoxides, which allowed us to investigate the effect of oxidation. Our results showed that the free energy barrier for Pyr translocation through the native and oxidized channel was approximately 4.3 +/- 0.7 kJ mol-1 and 10.8 +/- 1.8 kJ mol-1, respectively. An increase in barrier results in a decrease in rate of Pyr permeation through the oxidized channel. Thus, our results indicate that low levels of CAP oxidation reduce Pyr translocation, resulting in decreased cancer cell proliferation. Therefore, low levels of oxidation are likely sufficient to treat cancer cells given the inhibition of Pyr uptake. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
|
Editor |
|
| Language |
|
Wos |
001127850500001 |
Publication Date |
2023-11-23 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0003-9861; 1096-0384 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
| Impact Factor |
3.9 |
Times cited |
|
Open Access |
Not_Open_Access |
| Notes |
|
Approved |
Most recent IF: 3.9; 2024 IF: 3.165 |
| Call Number |
UA @ admin @ c:irua:202185 |
Serial |
9046 |
| Permanent link to this record |
| |
|
| |
| Author |
Ulu Okudur, F.; Batuk, M.; Hadermann, J.; Safari, M.; De Sloovere, D.; Kumar Mylavarapu, S.; Joos, B.; D'Haen, J.; Van Bael, M.K.; Hardy, A. |
| Title |
Solution-gel-based surface modification of LiNi0.5Mn1.5O4-δ with amorphous Li-Ti-O coating |
Type |
A1 Journal article |
| Year |
2023 |
Publication |
RSC advances |
Abbreviated Journal |
|
| Volume |
13 |
Issue |
47 |
Pages |
33146-33158 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| Abstract |
LNMO (LiNi0.5Mn1.5O4-delta) is a high-energy density positive electrode material for lithium ion batteries. Unfortunately, it suffers from capacity loss and impedance rise during cycling due to electrolyte oxidation and electrode/electrolyte interface instabilities at high operating voltages. Here, a solution-gel synthesis route was used to coat 0.5-2.5 mu m LNMO particles with amorphous Li-Ti-O (LTO) for improved Li conduction, surface structural stability and cyclability. High-angle annular dark-field scanning transmission electron microscopy (HAADF-STEM) analysis coupled with energy dispersive X-ray (EDX) showed Ti-rich amorphous coatings/islands or Ti-rich spinel layers on many of the LTO-modified LNMO facets, with a thickness varying from about 1 to 10 nm. The surface modification in the form of amorphous islands was mostly possible on high-energy crystal facets. Physicochemical observations were used to propose a molecular mechanism for the surface modification, combining insights from metalorganic chemistry with the crystallographic properties of LNMO. The improvements in functional properties were investigated in half cells. The cell impedance increased faster for the bare LNMO compared to amorphous LTO modified LNMO, resulting in R-ct values as high as 1247 Omega (after 1000 cycles) for bare LNMO, against 216 Omega for the modified material. At 10C, the modified material boosted a 15% increase in average discharge capacity. The improvements in electrochemical performance were attributed to the increase in electrochemically active surface area, as well as to improved HF-scavenging, resulting in the formation of protective byproducts, generating a more stable interface during prolonged cycling. |
| Address |
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| Corporate Author |
|
Thesis |
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| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
001102666700001 |
Publication Date |
2023-11-09 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2046-2069 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
| Impact Factor |
3.9 |
Times cited |
|
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 3.9; 2023 IF: 3.108 |
| Call Number |
UA @ admin @ c:irua:202091 |
Serial |
9096 |
| Permanent link to this record |
| |
|
| |
| Author |
Idrissi, H.; Samaee, V.; Lumbeeck, G.; Werf, T.; Pardoen, T.; Schryvers, D.; Cordier, P. |
| Title |
In Situ Quantitative Tensile Testing of Antigorite in a Transmission Electron Microscope |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
Journal Of Geophysical Research-Solid Earth |
Abbreviated Journal |
J Geophys Res-Sol Ea |
| Volume |
125 |
Issue |
3 |
Pages |
|
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| Abstract |
The determination of the mechanical properties of serpentinites is essential toward the understanding of the mechanics of faulting and subduction. Here we present the first in situ tensile tests on antigorite in a transmission electron microscope. A push‐to‐pull deformation device is used to perform quantitative tensile tests, during which force and displacement are measured, while the evolving microstructure is imaged with the microscope. The experiments have been performed at room temperature on 2 × 1 × 0.2 μm3 beams prepared by focused ion beam. The specimens are not single crystals despite their small sizes. Orientation mapping indicated that several grains were well oriented for plastic slip. However, no dislocation activity has been observed even though the engineering tensile stress went up to 700 MPa. We show also that antigorite does not exhibit a purely elastic‐brittle behavior since, despite the presence of defects, the specimens accumulate permanent deformation and did not fail within the elastic regime. Instead, we observe that strain localizes at grain boundaries. All observations concur to show that under these experimental conditions, grain boundary sliding is the dominant deformation mechanism. This study sheds a new light on the mechanical properties of antigorite and calls for further studies on the structure and properties of grain boundaries in antigorite and more generally in phyllosilicates. |
| 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 |
000530895800023 |
Publication Date |
2020-02-20 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
2169-9313 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.9 |
Times cited |
|
Open Access |
OpenAccess |
| Notes |
We thank S. Guillot for having kindly provided us with the two antigorite samples investigated in this study. We acknowledge funding from the European Research Council (ERC) under the European Union's Horizon 2020 research and innovation program under Grant Agreement 787198—TimeMan. H. Idrissi is mandated by the Belgian National Fund for Scientific Research (FSR‐FNRS). We acknowledge fruitful discussions with A. Baronnet. We thank J. Gasc and an anonymous reviewer for their critical comments. Data (movies of the three in situ deformation experiments) can be downloaded (from https://doi.org/10.5281/zenodo.3583135). |
Approved |
Most recent IF: 3.9; 2020 IF: 3.35 |
| Call Number |
EMAT @ emat @c:irua:167594 |
Serial |
6355 |
| Permanent link to this record |
| |
|
| |
| Author |
Bissonnette-Dulude, J.; Heirman, P.; Coulombe, S.; Bogaerts, A.; Gervais, T.; Reuter, S. |
| Title |
Coupling the COST reference plasma jet to a microfluidic device: a computational study |
Type |
A1 Journal article |
| Year |
2024 |
Publication |
Plasma sources science and technology |
Abbreviated Journal |
Plasma Sources Sci. Technol. |
| Volume |
33 |
Issue |
1 |
Pages |
015001 |
| Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| Abstract |
The use of microfluidic devices in the field of plasma-liquid interaction can unlock unique possibilities to investigate the effects of plasma-generated reactive species for environmental and biomedical applications. So far, very little simulation work has been performed on microfluidic devices in contact with a plasma source. We report on the modelling and computational simulation of physical and chemical processes taking place in a novel plasma-microfluidic platform. The main production and transport pathways of reactive species both in plasma and liquid are modelled by a novel modelling approach that combines 0D chemical kinetics and 2D transport mechanisms. This combined approach, applicable to systems where the transport of chemical species occurs in unidirectional flows at high Péclet numbers, decreases calculation times considerably compared to regular 2D simulations. It takes advantage of the low computational time of the 0D reaction models while providing spatial information through multiple plug-flow simulations to yield a quasi-2D model. The gas and liquid flow profiles are simulated entirely in 2D, together with the chemical reactions and transport of key chemical species. The model correctly predicts increased transport of hydrogen peroxide into the liquid when the microfluidic opening is placed inside the plasma effluent region, as opposed to inside the plasma region itself. Furthermore, the modelled hydrogen peroxide production and transport in the microfluidic liquid differs by less than 50% compared with experimental results. To explain this discrepancy, the limits of the 0D–2D combined approach are discussed. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
001136607100001 |
Publication Date |
2024-01-01 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0963-0252 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
| Impact Factor |
3.8 |
Times cited |
|
Open Access |
Not_Open_Access |
| Notes |
Natural Sciences and Engineering Research Council of Canada, RGPIN-06820 ; FWO, 1100421N ; McGill University, the TransMedTech Institute; |
Approved |
Most recent IF: 3.8; 2024 IF: 3.302 |
| Call Number |
PLASMANT @ plasmant @c:irua:202783 |
Serial |
8990 |
| Permanent link to this record |
| |
|
| |
| Author |
Nishio, K.; Lu, A.K.A.; Pourtois, G. |
| Title |
Low-strain Si/O superlattices with tunable electronic properties : ab initio calculations |
Type |
A1 Journal article |
| Year |
2015 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
| Volume |
91 |
Issue |
91 |
Pages |
165303 |
| Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| Abstract |
We propose that low-strain Si/O superlattices can be constructed by connecting reconstructed Si{001} surfaces by Si-O-Si bridges. Ab initio calculations show that our models are energetically more favorable than all the models proposed so far. The part of our Si/O superlattice model is experimentally accessible just by oxidizing a Si( 001) substrate. To complete our Si/O superlattice model, we propose a three-step method. We also explore the potential of our Si/O superlattice models for new materials used in future Si electronics. We find that the location of the channel where the carriers travel can be controlled between the interfaces and the Si layers by the insertion of O atoms into the Si-Si dimers. By revealing the origins of the interface electron and hole states, we find that similar interface states should be easily achieved for Si slabs and Si substrates. Interestingly, the interface electrons and holes have small effective masses in the direction parallel to the channel and large effective masses in the direction normal to the channel, which makes the Si/O superlattices attractive to be used for channel materials. We also find that the valley splitting of Si is enhanced by the formation of the Si/O/Si interfaces, which is ideal for developing Si-based qubits. Our findings open new perspectives to design and control the electronic properties of Si. |
| Address |
|
| Corporate Author |
|
Thesis |
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| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000352986700002 |
Publication Date |
2015-04-16 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.836 |
Times cited |
6 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 3.836; 2015 IF: 3.736 |
| Call Number |
c:irua:125998 |
Serial |
1852 |
| Permanent link to this record |
| |
|
| |
| Author |
Aierken, Y.; Sahin, H.; Iyikanat, F.; Horzum, S.; Suslu, A.; Chen, B.; Senger, R.T.; Tongay, S.; Peeters, F.M. |
| Title |
Portlandite crystal : bulk, bilayer, and monolayer structures |
Type |
A1 Journal article |
| Year |
2015 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
| Volume |
91 |
Issue |
91 |
Pages |
245413 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
Ca(OH)(2) crystals, well known as portlandite, are grown in layered form, and we found that they can be exfoliated on different substrates. We performed first principles calculations to investigate the structural, electronic, vibrational, and mechanical properties of bulk, bilayer, and monolayer structures of this material. Different from other lamellar structures such as graphite and transition-metal dichalcogenides, intralayer bonding in Ca(OH)(2) is mainly ionic, while the interlayer interaction remains a weak dispersion-type force. Unlike well-known transition-metal dichalcogenides that exhibit an indirect-to-direct band gap crossover when going from bulk to a single layer, Ca(OH)(2) is a direct band gap semiconductor independent of the number layers. The in-plane Young's modulus and the in-plane shear modulus of monolayer Ca(OH)(2) are predicted to be quite low while the in-plane Poisson ratio is larger in comparison to those in the monolayer of ionic crystal BN. We measured the Raman spectrum of bulk Ca(OH)(2) and identified the high-frequency OH stretching mode A(1g) at 3620 cm(-1). In this study, bilayer and monolayer portlandite [Ca(OH)(2)] are predicted to be stable and their characteristics are analyzed in detail. Our results can guide further research on ultrathin hydroxites. |
| 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 |
000356135600007 |
Publication Date |
2015-06-12 |
| Series Editor |
|
Series Title |
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Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.836 |
Times cited |
29 |
Open Access |
|
| Notes |
; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem foundation of the Flemish government. Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). H.S. is supported by a FWO Pegasus Long Marie Curie Fellowship. ; |
Approved |
Most recent IF: 3.836; 2015 IF: 3.736 |
| Call Number |
c:irua:126983 |
Serial |
2675 |
| Permanent link to this record |
| |
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| |
| Author |
Govaerts, K.; Sluiter, M.H.F.; Partoens, B.; Lamoen, D. |
| Title |
Homologous series of layered structures in binary and ternary Bi-Sb-Te-Se systems : ab initio study |
Type |
A1 Journal article |
| Year |
2014 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
| Volume |
89 |
Issue |
5 |
Pages |
054106-54109 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
| Abstract |
In order to account explicitly for the existence of long-periodic layered structures and the strong structural relaxations in the most common binary and ternary alloys of the Bi-Sb-Te-Se system, we have developed a one-dimensional cluster expansion (CE) based on first-principles electronic structure calculations, which accounts for the Bi and Sb bilayer formation. Excellent interlayer distances are obtained with a van der Waals density functional. It is shown that a CE solely based on pair interactions is sufficient to provide an accurate description of the ground-state energies of Bi-Sb-Te-Se binary and ternary systems without making the data set of ab initio calculated structures unreasonably large. For the binary alloys A1−xQx (A=Sb, Bi; Q=Te, Se), a ternary CE yields an almost continuous series of (meta)stable structures consisting of consecutive A bilayers next to consecutive A2Q3 for 0<x<0.6. For x>0.6, the binary alloy segregates into pure Q and A2Q3. The Bi-Sb system is described by a quaternary CE and is found to be an ideal solid solution stabilized by entropic effects at T≠0 K but with an ordered structure of alternating Bi and Sb layers for x=0.5 at T=0 K. A quintuple CE is used for the ternary Bi-Sb-Te system, where stable ternary layered compounds with an arbitrary stacking of Sb2Te3, Bi2Te3, and Te-Bi-Te-Sb-Te quintuple units are found, optionally separated by mixed Bi/Sb bilayers. Electronic properties of the stable compounds were studied taking spin-orbit coupling into account. |
| 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 |
000332420900001 |
Publication Date |
2014-03-05 |
| Series Editor |
|
Series Title |
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Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.836 |
Times cited |
5 |
Open Access |
|
| Notes |
Fwo; Hercules |
Approved |
Most recent IF: 3.836; 2014 IF: 3.736 |
| Call Number |
UA @ lucian @ c:irua:114910 |
Serial |
1487 |
| Permanent link to this record |
| |
|
| |
| Author |
Govaerts, K.; Sluiter, M.H.F.; Partoens, B.; Lamoen, D. |
| Title |
Stability of Sb-Te layered structures : first-principles study |
Type |
A1 Journal article |
| Year |
2012 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
| Volume |
85 |
Issue |
14 |
Pages |
144114-144114,8 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
| Abstract |
Using an effective one-dimensional cluster expansion in combination with first-principles electronic structure calculations we have studied the energetics and electronic properties of Sb-Te layered systems. For a Te concentration between 0 and 60 at. % an almost continuous series of metastable structures is obtained consisting of consecutive Sb bilayers next to consecutive Sb2Te3 units, with the general formula (Sb-2)(n)(Sb2Te3)(m) (n, m = 1,2, ... ). Between 60 and 100 at.% no stable structures are found. We account explicitly for the weak van derWaals bonding between Sb bilayers and Sb2Te3 units by using a recently developed functional, which strongly improves the interlayer bonding distances. At T = 0 K, no evidence is found for the existence of two separate single-phase regions delta and gamma and a two-phase region delta + gamma. Metastable compounds with a Te concentration between 0 and 40 at. % are semimetallic, whereas compounds with a Te concentration between 50 and 60 at. % are semiconducting. Compounds with an odd number of Sb layers are metallic and have a much higher formation energy than those with an even number of consecutive Sb layers, thereby favoring the formation of Sb bilayers. |
| 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 |
000303115400004 |
Publication Date |
2012-04-23 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.836 |
Times cited |
14 |
Open Access |
|
| Notes |
Iwt; Fwo |
Approved |
Most recent IF: 3.836; 2012 IF: 3.767 |
| Call Number |
UA @ lucian @ c:irua:98255 |
Serial |
3129 |
| Permanent link to this record |
| |
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| |
| Author |
Verbeeck, J.; Bals, S.; Lamoen, D.; Luysberg, M.; Huijben, M.; Rijnders, G.; Brinkman, A.; Hilgenkamp, H.; Blank, D.H.A.; Van Tendeloo, G. |
| Title |
Electronic reconstruction at n-type SrTiO3/LaAlO3 interfaces |
Type |
A1 Journal article |
| Year |
2010 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
| Volume |
81 |
Issue |
8 |
Pages |
085113,1-085113,6 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| Abstract |
Electron-energy-loss spectroscopy (EELS) is used to investigate single layers of LaAlO3 grown on SrTiO3 having an n-type interface as well as multilayers of LaAlO3 and SrTiO3 in which both n- and p-type interfaces occur. Only minor changes in Ti valence at the n-type interface are observed. This finding seems to contradict earlier experiments for other SrTiO3/LaAlO3 systems where large deviations in Ti valency were assumed to be responsible for the conductivity of these interfaces. Ab initio calculations have been carried out in order to interpret our EELS results. Using the concept of Bader charges, it is demonstrated that the so-called polar discontinuity is mainly resolved by lattice distortions and to a far lesser extent by changes in valency for both single layer and multilayer geometries. |
| 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 |
000275053300040 |
Publication Date |
2010-02-18 |
| Series Editor |
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Series Title |
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Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.836 |
Times cited |
25 |
Open Access |
|
| Notes |
Esteem 026019; Fwo |
Approved |
Most recent IF: 3.836; 2010 IF: 3.774 |
| Call Number |
UA @ lucian @ c:irua:81768UA @ admin @ c:irua:81768 |
Serial |
1005 |
| Permanent link to this record |
| |
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| |
| Author |
Xu, W.; Peeters, F.M.; Lu, T.C. |
| Title |
Dependence of resistivity on electron density and temperature in graphene |
Type |
A1 Journal article |
| Year |
2009 |
Publication |
Physical review : B : solid state |
Abbreviated Journal |
Phys Rev B |
| Volume |
79 |
Issue |
7 |
Pages |
073403,1-073403,4 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
On the basis of the momentum-balance equation derived from the Boltzmann equation in which electron interactions with impurities and acoustic and optic phonons are included, we examine the dependence of the resistivity in graphene on temperature and electron density. Simple analytical expressions for the different contributions to the resistivity are obtained. Our results reproduce recent experimental findings and we are able to understand the different temperature dependence of the resistivity for low and high density samples. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
Lancaster, Pa |
Editor |
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| Language |
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Wos |
000263815800013 |
Publication Date |
2009-02-12 |
| 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 |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.836 |
Times cited |
31 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 3.836; 2009 IF: 3.475 |
| Call Number |
UA @ lucian @ c:irua:76222 |
Serial |
642 |
| Permanent link to this record |
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| |
| Author |
Elmurodov, A.K.; Peeters, F.M.; Vodolazov, D.Y.; Michotte, S.; Adam, S.; de Menten de Horne, F.; Piraux, L.; Lucot, D.; Mailly, D. |
| Title |
Phase-slip phenomena in NbN superconducting nanowires with leads |
Type |
A1 Journal article |
| Year |
2008 |
Publication |
Physical review : B : solid state |
Abbreviated Journal |
Phys Rev B |
| Volume |
78 |
Issue |
21 |
Pages |
214519,1-214519,5 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
Transport properties of a superconducting NbN nanowire are studied experimentally and theoretically. Different attached leads (superconducting contacts) allowed us to measure current-voltage (I-V) characteristics of different segments of the wire independently. The experimental results show that with increasing the length of the segment the number of jumps in the I-V curve increases indicating an increasing number of phase-slip phenomena. The system shows a clear hysteresis in the direction of the current sweep, the size of which depends on the length of the superconducting segment. The interpretation of the experimental results is supported by theoretical simulations that are based on the time-dependent Ginzburg-Landau theory, the heat equation has been included in the Ginzbur-Landau theory. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
Lancaster, Pa |
Editor |
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| Language |
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Wos |
000262244400100 |
Publication Date |
2009-01-05 |
| 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 |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.836 |
Times cited |
27 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 3.836; 2008 IF: 3.322 |
| Call Number |
UA @ lucian @ c:irua:76004 |
Serial |
2589 |
| Permanent link to this record |
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| |
| Author |
Dong, H.M.; Xu, W.; Zeng, Z.; Lu, T.C.; Peeters, F.M. |
| Title |
Quantum and transport conductivities in monolayer graphene |
Type |
A1 Journal article |
| Year |
2008 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
| Volume |
77 |
Issue |
23 |
Pages |
235402,1-9 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
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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 |
Lancaster, Pa |
Editor |
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| Language |
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Wos |
000257289500092 |
Publication Date |
2008-06-03 |
| 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 |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.836 |
Times cited |
31 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 3.836; 2008 IF: 3.322 |
| Call Number |
UA @ lucian @ c:irua:69637 |
Serial |
2771 |
| Permanent link to this record |
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| |
| Author |
Vodolazov, D.Y.; Golubovic, D.S.; Peeters, F.M.; Moshchalkov, V.V. |
| Title |
Enhancement and decrease of critical current due to suppression of superconductivity by a magnetic field |
Type |
A1 Journal article |
| Year |
2007 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
| Volume |
76 |
Issue |
13 |
Pages |
134505,1-7 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
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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 |
Lancaster, Pa |
Editor |
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| Language |
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Wos |
000250619800084 |
Publication Date |
2007-10-05 |
| 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 |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.836 |
Times cited |
13 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 3.836; 2007 IF: 3.172 |
| Call Number |
UA @ lucian @ c:irua:67347 |
Serial |
1059 |
| Permanent link to this record |
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| |
| Author |
Kanda, A.; Baelus, B.J.; Vodolazov, D.Y.; Berger, J.; Furugen, R.; Ootuka, Y.; Peeters, F. |
| Title |
Evidence for a different type of vortex that mediates a continuous fluxoid-state transition in a mesoscopic superconducting ring |
Type |
A1 Journal article |
| Year |
2007 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
| Volume |
76 |
Issue |
9 |
Pages |
094519,1-8 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
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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 |
Lancaster, Pa |
Editor |
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| Language |
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Wos |
000249786100089 |
Publication Date |
2007-09-26 |
| 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 |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.836 |
Times cited |
17 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 3.836; 2007 IF: 3.172 |
| Call Number |
UA @ lucian @ c:irua:66609 |
Serial |
1092 |
| Permanent link to this record |
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| |
| Author |
Baelus, B.J.; Sun, D.; Peeters, F.M. |
| Title |
Vortex structures in mesoscopic superconducting spheres |
Type |
A1 Journal article |
| Year |
2007 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
| Volume |
75 |
Issue |
|
Pages |
174523,1-11 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
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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 |
Lancaster, Pa |
Editor |
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| Language |
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Wos |
000246890500136 |
Publication Date |
2007-05-30 |
| 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 |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.836 |
Times cited |
24 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 3.836; 2007 IF: 3.172 |
| Call Number |
UA @ lucian @ c:irua:69648 |
Serial |
3896 |
| Permanent link to this record |
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| |
| Author |
Vávra, O.; Gaži, S.; Golubović, D.S.; Vávra, I.; Dérer, J.; Verbeeck, J.; Van Tendeloo, G.; Moshchalkov, V.V. |
| Title |
0 and π phase Josephson coupling through an insulating barrier with magnetic impurities |
Type |
A1 Journal article |
| Year |
2006 |
Publication |
Physical review : B : condensed matter and materials physics |
Abbreviated Journal |
Phys Rev B |
| Volume |
74 |
Issue |
2 |
Pages |
020502 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| Abstract |
We have studied the temperature and field dependencies of the critical current I(C) in the Nb-Fe(0.1)Si(0.9)-Nb Josephson junction with a tunneling barrier formed by a paramagnetic insulator. We demonstrate that in these junctions coexistence of both the 0 and the pi states within one tunnel junction occurs, and leads to the appearance of a sharp cusp in the temperature dependence I(C)(T), similar to the I(C)(T) cusp found for the 0-pi transition in metallic pi junctions. This cusp is not related to the 0-pi temperature-induced transition itself, but is caused by the different temperature dependencies of the opposing 0 and pi supercurrents through the barrier. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
Lancaster, Pa |
Editor |
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| Language |
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Wos |
000239426600010 |
Publication Date |
2006-07-15 |
| Series Editor |
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Series Title |
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Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.836 |
Times cited |
27 |
Open Access |
|
| Notes |
|
Approved |
Most recent IF: 3.836; 2006 IF: 3.107 |
| Call Number |
UA @ lucian @ c:irua:60087 c:irua:60087 c:irua:60087 c:irua:60087UA @ admin @ c:irua:60087 |
Serial |
1 |
| Permanent link to this record |
