toggle visibility
Search within Results:
Display Options:

Select All    Deselect All
 |   | 
Details
   print
  Records Links
Author Bulut, P.; Beceren, B.; Yildirim, S.; Sevik, C.; Gurel, T. doi  openurl
  Title Promising room temperature thermoelectric conversion efficiency of zinc-blende AgI from first principles Type A1 Journal article
  Year (down) 2021 Publication Journal Of Physics-Condensed Matter Abbreviated Journal J Phys-Condens Mat  
  Volume 33 Issue 1 Pages 015501  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  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.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000577217600001 Publication Date 2020-09-14  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0953-8984 ISBN Additional Links UA library record; WoS full record  
  Impact Factor 2.649 Times cited Open Access Not_Open_Access  
  Notes Approved Most recent IF: 2.649  
  Call Number UA @ admin @ c:irua:193762 Serial 8425  
Permanent link to this record
 

 
Author Hendrickx, M.; Tang, Y.; Hunter, E.C.; Battle, P.D.; Hadermann, J. pdf  url
doi  openurl
  Title Structural and magnetic properties of the perovskites A₂LaFe₂SbO₉ (A = Ca, Sr, Ba) Type A1 Journal article
  Year (down) 2021 Publication Journal Of Solid State Chemistry Abbreviated Journal J Solid State Chem  
  Volume 295 Issue Pages 121914  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract Polycrystalline samples of A(2)LaFe(2)SbO(9) (A = Ca, Sr, Ba) perovskites appeared monophasic to X-ray or neutron powder diffraction but a single-crystal study utilising transmission electron microscopy revealed a greater level of complexity. Although local charge balance is maintained, compositional and structural variations are present among and within the submicron-sized crystals. Despite the inhomogeneity, A = Ca is monophasic with a partially-ordered distribution of Fe3+ and Sb5+ cations across two crystallographically-distinct octahedral sites, i.e. Ca2La(Fe1.25Sb0.25)(2d) (Fe0.75Sb0.75)(2c)O-9. For A = Sr or Ba, the inhomogeneities result in differences in the filling patterns of the octahedra and the ordering of the B cations. Particles of A = Sr contain a phase (Fe:Sb similar to 2:1) without B cation ordering and one (Fe:Sb similar to 1:1) with B cation ordering. Monophasic A = Ba lacks long-range cation order although ordered nanodomains are present within the disordered phase. The temperature dependence of the magnetic properties of each sample is discussed.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000615711800013 Publication Date 2020-12-17  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0022-4596 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.299 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 2.299  
  Call Number UA @ admin @ c:irua:176663 Serial 6739  
Permanent link to this record
 

 
Author Golovachev, I.B.; Mychinko, M.Y.; Volkova, N.E.; Gavrilova, L.Y.; Raveau, B.; Maignan, A.; Cherepanov, V.A. pdf  url
doi  openurl
  Title Effect of cobalt content on the properties of quintuple perovskites Sm₂Ba₃Fe₅-xCoxO₁₅-δ Type A1 Journal article
  Year (down) 2021 Publication Journal Of Solid State Chemistry Abbreviated Journal J Solid State Chem  
  Volume 301 Issue Pages 122324  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract Quintuple perovskites Sm2Ba3Fe5-xCoxO15-delta = 0.5, 1.0 and 1.5) have been prepared by glycerin-nitrate tech- nique in air. The phase purity was confirmed by XRD. Partial substitution of Co for Fe decreases the oxygen content and thus the mean oxidation state of 3d-metals. It also slightly decreases the thermal expansion coefficient of oxides. Positive value of the Seebeck coefficient confirmed p-type conductivity, though the thermopower decreases as the Co content increases. The temperature dependence of electrical conductivity reveals a maximum at 550-750 degrees C.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000684543700028 Publication Date 2021-06-03  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0022-4596 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.299 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 2.299  
  Call Number UA @ admin @ c:irua:181656 Serial 6864  
Permanent link to this record
 

 
Author Saviuc, I.; Milis, K.; Peremans, H.; Van Passel, S. doi  openurl
  Title A cross-European analysis of the impact of electricity pricing on battery uptake in residential microgrids with photovoltaic units Type A1 Journal article
  Year (down) 2021 Publication Journal of Sustainable Development of Energy, Water and Environment Systems Abbreviated Journal  
  Volume 9 Issue 3 Pages 1080368  
  Keywords A1 Journal article; Engineering Management (ENM)  
  Abstract As decentralized electricity generation is supporting grid development into the prosumer era, this paper investigates the economic viability of adding batteries to residential microgrids powered by photovoltaic units, under various electricity pricing schemes. Batteries bring the benefits of grid-stabilization and congestion relief, and they are also becoming cheaper. The problem identified is that the main grid effectively acts as a lossless storage system, especially under the net-metering scheme, whereas using a battery involves investment costs and energy losses. This mismatch is addressed by analysing residential microgrid projects under seven tariff designs, each in seven countries of the European Union, and compare the economic viability of photovoltaic systems with and without batteries. The findings show that the conditions most favourable to batteries are given by a capacity tariff scheme allowing price arbitrage. Based on these findings, the paper discusses possibilities for further support in order to bring the economic viability of microgrids with batteries on par with that of microgrids without batteries.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000669453200005 Publication Date 2020-10-14  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1848-9257 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: NA  
  Call Number UA @ admin @ c:irua:179767 Serial 6910  
Permanent link to this record
 

 
Author Bhaskar, G.; Gvozdetskyi, V.; Batuk, M.; Wiaderek, K.M.; Sun, Y.; Wang, R.; Zhang, C.; Carnahan, S.L.; Wu, X.; Ribeiro, R.A.; Bud'ko, S.L.; Canfield, P.C.; Huang, W.; Rossini, A.J.; Wang, C.-Z.; Ho, K.-M.; Hadermann, J.; Zaikina, J., V pdf  doi
openurl 
  Title Topochemical deintercalation of Li from layered LiNiB : toward 2D MBene Type A1 Journal article
  Year (down) 2021 Publication Journal Of The American Chemical Society Abbreviated Journal J Am Chem Soc  
  Volume 143 Issue 11 Pages 4213-4223  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract The pursuit of two-dimensional (2D) borides, MBenes, has proven to be challenging, not the least because of the lack of a suitable precursor prone to the deintercalation. Here, we studied room-temperature topochemical deintercalation of lithium from the layered polymorphs of the LiNiB compound with a considerable amount of Li stored in between [NiB] layers (33 at. % Li). Deintercalation of Li leads to novel metastable borides (Li similar to 0.5NiB) with unique crystal structures. Partial removal of Li is accomplished by exposing the parent phases to air, water, or dilute HCl under ambient conditions. Scanning transmission electron microscopy and solid-state Li-7 and B-1(1) NMR spectroscopy, combined with X-ray pair distribution function (PDF) analysis and DFT calculations, were utilized to elucidate the novel structures of (Li similar to 0.5NiB) and the mechanism of Li-deintercalation. We have shown that the deintercalation of Li proceeds via a “zip-lock” mechanism, leading to the condensation of single [NiB] layers into double or triple layers bound via covalent bonds, resulting in structural fragments with Li[NiB](2) and Li[NiB](3) compositions. The crystal structure of Li similar to 0.5NiB is best described as an intergrowth of the ordered single [NiB], double [NiB](2), or triple [NiB](3) layers alternating with single Li layers; this explains its structural complexity. The formation of double or triple [NiB] layers induces a change in the magnetic behavior from temperature-independent paramagnets in the parent LiNiB compounds to the spin-glassiness in the deintercalated Li similar to 0.5NiB counterparts. LiNiB compounds showcase the potential to access a plethora of unique materials, including 2D MBenes (NiB).  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000634761500021 Publication Date 2021-03-15  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0002-7863 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 13.858 Times cited Open Access Not_Open_Access  
  Notes Approved Most recent IF: 13.858  
  Call Number UA @ admin @ c:irua:177697 Serial 6790  
Permanent link to this record
 

 
Author Gonzalez-Nelson, A.; Mula, S.; Simenas, M.; Balciunas, S.; Altenhof, A.R.; Vojvodin, C.S.; Canossa, S.; Banys, J.; Schurko, R.W.; Coudert, F.-X.; van der Veen, M.A. url  doi
openurl 
  Title Emergence of coupled rotor dynamics in metal-organic frameworks via tuned steric interactions Type A1 Journal article
  Year (down) 2021 Publication Journal Of The American Chemical Society Abbreviated Journal J Am Chem Soc  
  Volume 143 Issue 31 Pages 12053-12062  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract The organic components in metal-organic frameworks (MOFs) are unique: they are embedded in a crystalline lattice, yet, as they are separated from each other by tunable free space, a large variety of dynamic behavior can emerge. These rotational dynamics of the organic linkers are especially important due to their influence over properties such as gas adsorption and kinetics of guest release. To fully exploit linker rotation, such as in the form of molecular machines, it is necessary to engineer correlated linker dynamics to achieve their cooperative functional motion. Here, we show that for MIL-53, a topology with closely spaced rotors, the phenylene functionalization allows researchers to tune the rotors' steric environment, shifting linker rotation from completely static to rapid motions at frequencies above 100 MHz. For steric interactions that start to inhibit independent rotor motion, we identify for the first time the emergence of coupled rotation modes in linker dynamics. These findings pave the way for function-specific engineering of gear-like cooperative motion in MOFs.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000684581100022 Publication Date 2021-07-29  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0002-7863 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 13.858 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 13.858  
  Call Number UA @ admin @ c:irua:180504 Serial 6867  
Permanent link to this record
 

 
Author Mallick, S.; Khalsa, G.; Kaaret, J.Z.; Zhang, W.; Batuk, M.; Gibbs, A.S.; Hadermann, J.; Halasyamani, P.S.; Benedek, N.A.; Hayward, M.A. url  doi
openurl 
  Title The influence of the 6s² configuration of Bi³+ on the structures of A ' BiNb₂O₇ (A ' = Rb, Na, Li) layered perovskite oxides Type A1 Journal article
  Year (down) 2021 Publication Journal of the Chemical Society : Dalton transactions Abbreviated Journal  
  Volume 50 Issue 42 Pages 15359-15369  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract Solid state compounds which exhibit non-centrosymmetric crystal structures are of great interest due to the physical properties they can exhibit. The 'hybrid improper' mechanism – in which two non-polar distortion modes couple to, and stabilize, a further polar distortion mode, yielding an acentric crystal structure – offers opportunities to prepare a range of novel non-centrosymmetric solids, but examples of compounds exhibiting acentric crystal structures stabilized by this mechanism are still relatively rare. Here we describe a series of bismuth-containing layered perovskite oxide phases, RbBiNb2O7, LiBiNb2O7 and NaBiNb2O7, which have structural frameworks compatible with hybrid-improper ferroelectricity, but also contain Bi3+ cations which are often observed to stabilize acentric crystal structures due to their 6s(2) electronic configurations. Neutron powder diffraction analysis reveals that RbBiNb2O7 and LiBiNb2O7 adopt polar crystal structures (space groups I2cm and B2cm respectively), compatible with stabilization by a trilinear coupling of non-polar and polar modes. The Bi3+ cations present are observed to enhance the magnitude of the polar distortions of these phases, but are not the primary driver for the acentric structure, as evidenced by the observation that replacing the Bi3+ cations with Nd3+ cations does not change the structural symmetry of the compounds. In contrast the non-centrosymmetric, but non-polar structure of NaBiNb2O7 (space group P2(1)2(1)2(1)) differs significantly from the centrosymmetric structure of NaNdNb2O7, which is attributed to a second-order Jahn-Teller distortion associated with the presence of the Bi3+ cations.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000706651100001 Publication Date 2021-10-05  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1477-9234 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: NA  
  Call Number UA @ admin @ c:irua:182584 Serial 6893  
Permanent link to this record
 

 
Author van der Jeught, S.; Muyshondt, P.G.G.; Lobato, I. url  doi
openurl 
  Title Optimized loss function in deep learning profilometry for improved prediction performance Type A1 Journal article
  Year (down) 2021 Publication JPhys Photonics Abbreviated Journal  
  Volume 3 Issue 2 Pages 024014  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract Single-shot structured light profilometry (SLP) aims at reconstructing the 3D height map of an object from a single deformed fringe pattern and has long been the ultimate goal in fringe projection profilometry. Recently, deep learning was introduced into SLP setups to replace the task-specific algorithm of fringe demodulation with a dedicated neural network. Research on deep learning-based profilometry has made considerable progress in a short amount of time due to the rapid development of general neural network strategies and to the transferrable nature of deep learning techniques to a wide array of application fields. The selection of the employed loss function has received very little to no attention in the recently reported deep learning-based SLP setups. In this paper, we demonstrate the significant impact of loss function selection on height map prediction accuracy, we evaluate the performance of a range of commonly used loss functions and we propose a new mixed gradient loss function that yields a higher 3D surface reconstruction accuracy than any previously used loss functions.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000641030000001 Publication Date 2021-03-18  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2515-7647 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: NA  
  Call Number UA @ admin @ c:irua:178171 Serial 6797  
Permanent link to this record
 

 
Author Chekol Zewdie, M.; Moretti, M.; Tenessa, D.B.; Ayele, Z.A.; Nyssen, J.; Tsegaye, E.A.; Minale, A.S.; Van Passel, S. url  doi
openurl 
  Title Agricultural technical efficiency of smallholder farmers in Ethiopia : a stochastic frontier approach Type A1 Journal article
  Year (down) 2021 Publication Land Abbreviated Journal  
  Volume 10 Issue 3 Pages 246  
  Keywords A1 Journal article; Engineering Management (ENM)  
  Abstract In the past decade, to improve crop production and productivity, Ethiopia has embarked on an ambitious irrigation farming expansion program and has introduced new large- and small-scale irrigation initiatives. However, in Ethiopia, poverty remains a challenge, and crop productivity per unit area of land is very low. Literature on the technical efficiency (TE) of large-scale and small-scale irrigation user farmers as compared to the non-user farmers in Ethiopia is also limited. Investigating smallholder farmers' TE level and its principal determinants is very important to increase crop production and productivity and to improve smallholder farmers' livelihood and food security. Using 1026 household-level cross-section data, this study adopts a technology flexible stochastic frontier approach to examine agricultural TE of large-scale irrigation users, small-scale irrigation users and non-user farmers in Ethiopia. The results indicate that, due to poor extension services and old-style agronomic practices, the mean TE of farmers is very low (44.33%), implying that there is a wider room for increasing crop production in the study areas through increasing the TE of smallholder farmers without additional investment in novel agricultural technologies. Results also show that large-scale irrigation user farmers (21.05%) are less technically efficient than small-scale irrigation user farmers (60.29%). However, improving irrigation infrastructure shifts the frontier up and has a positive impact on smallholder farmers' output.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000633846200001 Publication Date 2021-03-01  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2073-445x ISBN Additional Links UA library record; WoS full record  
  Impact Factor Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: NA  
  Call Number UA @ admin @ c:irua:177647 Serial 6913  
Permanent link to this record
 

 
Author Admasu, W.F.; Van Passel, S.; Nyssen, J.; Minale, A.S.; Tsegaye, E.A. pdf  doi
openurl 
  Title Eliciting farmers' preferences and willingness to pay for land use attributes in Northwest Ethiopia : a discrete choice experiment study Type A1 Journal article
  Year (down) 2021 Publication Land Use Policy Abbreviated Journal Land Use Policy  
  Volume 109 Issue Pages  
  Keywords A1 Journal article; Economics; Engineering Management (ENM)  
  Abstract This study investigates farmers' preferences and willingness to pay for cropland attributes in Bahir Dar, north-west Ethiopia. A choice experiment is used to elicit farmers' preferences between different land use attributes, including a monetary attribute. The study was conducted in the croplands that are threatened by land expro-priation for urban expansion. A survey was undertaken with 144 farmers in four rural kebeles surrounding the city (Addis Alem, Weramit, Wereb and Zenzelima). In the survey, respondents were provided with hypothetical land purchasing decisions, with three alternatives (i.e., two hypothetical parcels and an opt-out option). A choice experiment was undertaken to measure farmers' interest in different types of croplands, which varies with respect to irrigability, number of trees per ha, soil erosion resistance and water holding capacity of the cropland. Estimation of two mixed logit models was carried out. The estimation results show that, although the farmers did not show strong preferences for each attribute of the cropland, many farmers in the area showed interest in the proposed alternative croplands. Farmers show more interest for the land that is irrigable, gentle slope and with medium water holding capacity. The results also indicate that farmers assign highest marginal willingness to pay (MWTP) (79.01 ETB per square meter) for irrigated land, followed by medium water holding capacity with MWTP of 52.13 ETB per square meter. We believe that the results of this study would help land use policy and decision makers in the study area to consider the various attributes of cropland in land use planning, including land expropriation programs, which assures the sustainability of ecosystem services.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000702844000009 Publication Date 2021-07-02  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0264-8377 ISBN Additional Links UA library record; WoS full record  
  Impact Factor 3.089 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 3.089  
  Call Number UA @ admin @ c:irua:182489 Serial 6921  
Permanent link to this record
 

 
Author Voordeckers, D.; Lauriks, T.; Denys, S.; Billen, P.; Tytgat, T.; Van Acker, M. pdf  url
doi  openurl
  Title Guidelines for passive control of traffic-related air pollution in street canyons : an overview for urban planning Type A1 Journal article
  Year (down) 2021 Publication Landscape And Urban Planning Abbreviated Journal Landscape Urban Plan  
  Volume 207 Issue Pages 103980-20  
  Keywords A1 Journal article; Economics; Law; Engineering sciences. Technology; Art; Energy and Materials in Infrastructure and Buildings (EMIB); Research Group for Urban Development; Sustainable Energy, Air and Water Technology (DuEL); Intelligence in PRocesses, Advanced Catalysts and Solvents (iPRACS)  
  Abstract Recent studies indicate the necessity of addressing traffic-related air pollution in urban environments, as street canyons are known for their lack of natural ventilation and increased pollution levels. To address this issue, numerous studies have been conducted on different aspects (e.g. aspect ratio, orientation and height variation) and their impact on ventilation and pollution dispersion/dilution performance in street canyons. Despite the numerous studies, the information remains fragmented and the results and applications are fairly unknown in urban planning. Broad review studies on numerous street canyon aspects are also quite scarce. In this study, over 200 studies were collected and reviewed across various parameters and on different configuration levels (street canyon configuration / building configuration / in-canyon configuration). Hereby, the study aims to give a comprehensive overview and to formulate spatial guidelines to improve the application of the reviewed studies for the purpose of urban planning. In total, 19 general guidelines were formulated, and an implementation strategy for the purpose of urban planning was developed. Despite the usability of these guidelines for urban planning, a high number of limitations and variabilities were detected. The broad literature review also revealed knowledge gaps, indicating the potentials for further research.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000604739400006 Publication Date 2020-11-26  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0169-2046 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.563 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 4.563  
  Call Number UA @ admin @ c:irua:173811 Serial 8014  
Permanent link to this record
 

 
Author Balashova, I.O.; Tolbin, A.Y.; Tarakanov, P.A.; Krot, A.R.; Fedorova, K., V; Sergeeva, I.A.; Trashin, S.A.; De Wael, K.; Pushkarev, V.E.; Koifman, M.O.; Ponomarev, G., V. url  doi
openurl 
  Title A covalently linked dyad based on zinc phthalocyanine and methylpheophorbide α : synthetic and physicochemical study Type A1 Journal article
  Year (down) 2021 Publication Macroheterocycles Abbreviated Journal  
  Volume 14 Issue 1 Pages 40-50  
  Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)  
  Abstract The first covalently linked conjugate of metal phthalocyaninate and chlorin e(6) derivative has been obtained by transesterification of alpha-ketomethyl ester in methylpheophorbide a with zinc(II) 2-(2-hydroxymethylbenzyloxy)-9(10),16(17),23(24)-tri-tert-butylphthalocyaninate under mild conditions. The dyad exhibits a panchromatic nature revealing both the phthalocyanine and pheophorbide derived bands in the UV-Vis absorption spectrum. The H-1 NMR spectroscopy data combined with theoretical calculations indicate the presence of spatial intramolecular interactions between the phthalocyanine, pheophorbide and spacer fragments of the dyad allowing to forecast its enhanced nonlinear optical properties, as well as the characteristic energy transfer from the excited pheophorbide subunit to the phthalocyanine core. Indeed, when excited in the UV-Vis range, the conjugate shows red fluorescence with the spectral maximum at 686 nm, which is close to the one of the initial zinc phthalocyaninate. Furthermore, the dyad effectively generates singlet oxygen and, in the presence of polyvinylpyrrolidone (PVP) as biocompatible solubilizer, forms stable micellar saline solutions with the particles ranged in size between 40 and 100 nm. These nanoparticles represent promising third-generation photosensitizing systems for application in theranostics.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000659682000003 Publication Date 2021-06-25  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN ISBN Additional Links UA library record; WoS full record  
  Impact Factor Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: NA  
  Call Number UA @ admin @ c:irua:179196 Serial 7386  
Permanent link to this record
 

 
Author Lezaack, M.B.; Hannard, F.; Zhao, L.; Orekhov, A.; Adrien, J.; Miettinen, A.; Idrissi, H.; Simar, A. pdf  doi
openurl 
  Title Towards ductilization of high strength 7XXX aluminium alloys via microstructural modifications obtained by friction stir processing and heat treatments Type A1 Journal article
  Year (down) 2021 Publication Materialia Abbreviated Journal  
  Volume 20 Issue Pages 101248  
  Keywords A1 Journal article; Electron microscopy for materials research (EMAT)  
  Abstract High strength 7XXX aluminium series reach exceptional strength, higher than all other industrial aluminium alloys. However, they suffer from a lack of ductility compared to softer series. This work presents a procedure to improve the ductility of 7475 Al alloy in high strength condition, reaching a true fracture strain of 70% at full 500 MPa T6 yield strength. Using friction stir processing (FSP) and post-FSP heat treatments, 100% of industrial rolled material T6 yield stress is maintained but a 180% increase in fracture strain is measured for the processed material. This ductility improvement is studied by in-situ synchrotron X-ray tomography and is explained by the reduction of intermetallic particles size and the homogenization of their spatial distribution. Furthermore, the microstructure after FSP shows equiaxed refined grains which favour crack deviation as opposed to large cracks parallel to the elongated coarse grains in rolled plate. These results are paving the way to better formability and crashworthiness of 7XXX alloys.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000718127100006 Publication Date 2021-10-19  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2589-1529 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor Times cited Open Access Not_Open_Access  
  Notes Approved Most recent IF: NA  
  Call Number UA @ admin @ c:irua:184145 Serial 6894  
Permanent link to this record
 

 
Author Reyntjens, P.D.; Tiwari, S.; van de Put, M.L.; Sorée, B.; Vandenberghe, W.G. url  doi
openurl 
  Title Ab-initio study of magnetically intercalated platinum diselenide : the impact of platinum vacancies Type A1 Journal article
  Year (down) 2021 Publication Materials Abbreviated Journal Materials  
  Volume 14 Issue 15 Pages 4167  
  Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)  
  Abstract We study the magnetic properties of platinum diselenide (PtSe2) intercalated with Ti, V, Cr, and Mn, using first-principle density functional theory (DFT) calculations and Monte Carlo (MC) simulations. First, we present the equilibrium position of intercalants in PtSe2 obtained from the DFT calculations. Next, we present the magnetic groundstates for each of the intercalants in PtSe2 along with their critical temperature. We show that Ti intercalants result in an in-plane AFM and out-of-plane FM groundstate, whereas Mn intercalant results in in-plane FM and out-of-plane AFM. V intercalants result in an FM groundstate both in the in-plane and the out-of-plane direction, whereas Cr results in an AFM groundstate both in the in-plane and the out-of-plane direction. We find a critical temperature of <0.01 K, 111 K, 133 K, and 68 K for Ti, V, Cr, and Mn intercalants at a 7.5% intercalation, respectively. In the presence of Pt vacancies, we obtain critical temperatures of 63 K, 32 K, 221 K, and 45 K for Ti, V, Cr, and Mn-intercalated PtSe2, respectively. We show that Pt vacancies can change the magnetic groundstate as well as the critical temperature of intercalated PtSe2, suggesting that the magnetic groundstate in intercalated PtSe2 can be controlled via defect engineering.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000682047700001 Publication Date 2021-07-27  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1996-1944 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.654 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 2.654  
  Call Number UA @ admin @ c:irua:180540 Serial 6966  
Permanent link to this record
 

 
Author Charalampopoulou, E.; Lambrinou, K.; Van der Donck, T.; Paladino, B.; Di Fonzo, F.; Azina, C.; Eklund, P.; Mraz, S.; Schneider, J.M.; Schryvers, D.; Delville, R. pdf  url
doi  openurl
  Title Early stages of dissolution corrosion in 316L and DIN 1.4970 austenitic stainless steels with and without anticorrosion coatings in static liquid lead-bismuth eutectic (LBE) at 500 degrees C Type A1 Journal article
  Year (down) 2021 Publication Materials Characterization Abbreviated Journal Mater Charact  
  Volume 178 Issue Pages 111234  
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)  
  Abstract This work addresses the early stages (<= 1000 h) of the dissolution corrosion behavior of 316L and DIN 1.4970 austenitic stainless steels in contact with oxygen-poor (C-O < 10(-8) mass%), static liquid lead-bismuth eutectic (LBE) at 500 degrees C for 600-1000 h. The objective of this study was to determine the relative early-stage resistance of the uncoated steels to dissolution corrosion and to assess the protectiveness of select candidate coatings (Cr2AlC, Al2O3, V2AlxCy). The simultaneous exposure of steels with intended differences in microstructure and thermomechanical state showed the effects of steel grain size, density of annealing/deformation twins, and secondary precipitates on the steel dissolution corrosion behavior. The findings of this study provide recommendations on steel manufacturing with the aim of using the steels to construct Gen-IV lead-cooled fast reactors.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000752582700001 Publication Date 2021-06-01  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1044-5803 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.714 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 2.714  
  Call Number UA @ admin @ c:irua:186509 Serial 7061  
Permanent link to this record
 

 
Author Hoat, D.M.; Nguyen, D.K.; Bafekry, A.; Van On, V.; Ul Haq, B.; Rivas-Silva, J.F.; Cocoletzi, G.H. pdf  doi
openurl 
  Title Strain-driven modulation of the electronic, optical and thermoelectric properties of beta-antimonene monolayer : a hybrid functional study Type A1 Journal article
  Year (down) 2021 Publication Materials Science In Semiconductor Processing Abbreviated Journal Mat Sci Semicon Proc  
  Volume 131 Issue Pages 105878  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Electronic, optical, and thermoelectric properties of the beta-antimonene (beta-Sb) monolayer under the external biaxial strain effects are fully investigated through the first-principles calculations. The studied two-dimensional (2D) system is dynamically and structurally stable as examined via phonon spectrum and cohesive energy. At equilibrium, the beta-Sb single layer exhibits an indirect band gap of 1.310 and 1.786 eV as predicted by the PBE and HSE06 functionals, respectively. Applying external strain may induce the indirect-direct gap transition and significant variation of the energy gap. The calculated optical spectra indicate the enhancement of the optical absorption in a wide energy range from infrared to ultraviolet as induced by the applied strain. In the visible and ultraviolet regime, the absorption coefficient can reach values as large as 82.700 (10(4)/cm) and 91.458 (10(4)/cm). Results suggest that the thermoelectric performance may be improved considerably by applying proper external strain with the figure of merit reaching a value of 0.665. Our work demonstrates that the external biaxial strains may be an effective method to make the beta-Sb monolayer prospective 2D material for optoelectronic and thermoelectric applications.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000663422800002 Publication Date 2021-04-23  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1369-8001 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 2.359 Times cited Open Access Not_Open_Access  
  Notes Approved Most recent IF: 2.359  
  Call Number UA @ admin @ c:irua:179565 Serial 7021  
Permanent link to this record
 

 
Author Juneja, R.; Thebaud, S.; Pandey, T.; Polanco, C.A.; Moseley, D.H.; Manley, M.E.; Cheng, Y.Q.; Winn, B.; Abernathy, D.L.; Hermann, R.P.; Lindsay, L. url  doi
openurl 
  Title Quasiparticle twist dynamics in non-symmorphic materials Type A1 Journal article
  Year (down) 2021 Publication Materials Today Physics Abbreviated Journal  
  Volume 21 Issue Pages 100548  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract Quasiparticle physics underlies our understanding of the microscopic dynamical behaviors of materials that govern a vast array of properties, including structural stability, excited states and interactions, dynamical structure factors, and electron and phonon conductivities. Thus, understanding band structures and quasiparticle interactions is foundational to the study of condensed matter. Here we advance a 'twist' dynamical description of quasiparticles (including phonons and Bloch electrons) in nonsymmorphic chiral and achiral materials. Such materials often have structural complexity, strong thermal resistance, and efficient thermoelectric performance for waste heat capture and clean refrigeration technologies. The twist dynamics presented here provides a novel perspective of quasiparticle behaviors in such complex materials, in particular highlighting how non-symmorphic symmetries determine band crossings and anti-crossings, topological behaviors, quasiparticle interactions that govern transport, and observables in scattering experiments. We provide specific context via neutron scattering measurements and first-principles calculations of phonons and electrons in chiral tellurium dioxide. Building twist symmetries into the quasiparticle dynamics of non-symmorphic materials offers intuition into quasi particle behaviors, materials properties, and guides improved experimental designs to probe them. More specifically, insights into the phonon and electron quasiparticle physics presented here will enable materials design strategies to control interactions and transport for enhanced thermoelectric and thermal management applications. (C) 2021 Published by Elsevier Ltd.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000708226400009 Publication Date 2021-09-30  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2542-5293 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: NA  
  Call Number UA @ admin @ c:irua:184040 Serial 7016  
Permanent link to this record
 

 
Author Akamine, H.; Mitsuhara, M.; Nishida, M.; Samaee, V.; Schryvers, D.; Tsukamoto, G.; Kunieda, T.; Fujii, H. pdf  url
doi  openurl
  Title Precipitation behaviors in Ti-2.3 Wt Pct Cu alloy during isothermal and two-step aging Type A1 Journal article
  Year (down) 2021 Publication Metallurgical And Materials Transactions A-Physical Metallurgy And Materials Science Abbreviated Journal Metall Mater Trans A  
  Volume 52 Issue Pages 2760-2772  
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)  
  Abstract Time evolution of precipitates related to age-hardening in Ti-2.3 wt pct Cu alloys was investigated by electron microscopy. In isothermal aging at 723 K, the hardness increases continuously owing to precipitation strengthening, whereas in two-step aging where the aging temperature is switched from 673 K to 873 K after 100 hours, the hardness is found to drastically drop after the aging temperature switches. In isothermal aging, metastable and stable precipitates are independently nucleated, whereas characteristic V-shaped clusters of precipitates are observed during the two-step aging. It is revealed by atomic-scale observations that the V-shaped clusters are composed of metastable and stable precipitates and each type of precipitate has a different orientation relationship with the alpha phase: (10 (3) over bar)//(0001)(alpha) and [0 (1) over bar0]//respectively. The drop in hardness during two-step aging can be explained by a synergistic effect of decreased precipitation strengthening and solid solution strengthening. (C) The Minerals, Metals & Materials Society and ASM International 2021  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000644823000001 Publication Date 2021-04-27  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1073-5623 ISBN Additional Links UA library record; WoS full record  
  Impact Factor 1.874 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 1.874  
  Call Number UA @ admin @ c:irua:178222 Serial 6786  
Permanent link to this record
 

 
Author Alvarez-Martin, A.; Kavich, G. pdf  doi
openurl 
  Title SPME-GC–MS for the off-gassing analysis of a complex museum object Type A1 Journal article
  Year (down) 2021 Publication Microchemical Journal Abbreviated Journal Microchem J  
  Volume 167 Issue Pages 106276  
  Keywords A1 Journal article; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Antwerp X-ray Imaging and Spectroscopy (AXIS)  
  Abstract The identification of volatile organic compounds (VOCs) emitted by a complex museum object, composed of materials of different nature, has been optimized by solid-phase microextraction coupled to gas chromatography-mass spectrometry (SPME-GC–MS). The performance of two fiber coatings and four sampling times were tested and compared in order to define the best sampling conditions. The method allowed a fair extraction of volatile and semivolatile compounds emitted naturally by the object, without any type of accelerating aging. In addition, on-fiber derivatization was applied to improve the extraction efficiency and reduce the sampling time of harmful carboxylic acids emitted by the object. The results obtained are of prime importance to show the off-gassing activity of a valuable museum object in order to take further decisions related with its storage and display conditions.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000662640500001 Publication Date 2021-04-21  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0026-265x; 0026-265x ISBN Additional Links UA library record; WoS full record  
  Impact Factor 3.034 Times cited Open Access Not_Open_Access  
  Notes Approved Most recent IF: 3.034  
  Call Number UA @ admin @ c:irua:181924 Serial 8577  
Permanent link to this record
 

 
Author Gomes, N.O.; Mendonça, C.D.; Machado, S.A.S.; Oliveira, O.N., Jr.; Raymundo-Pereira, P.A. pdf  doi
openurl 
  Title Flexible and integrated dual carbon sensor for multiplexed detection of nonylphenol and paroxetine in tap water samples Type A1 Journal article
  Year (down) 2021 Publication Microchimica Acta Abbreviated Journal Microchim Acta  
  Volume 188 Issue 10 Pages 359  
  Keywords A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Antwerp Electrochemical and Analytical Sciences Lab (A-Sense Lab)  
  Abstract Multiplex detection of emerging pollutants is essential to improve quality control of water treatment plants, which requires portable systems capable of real-time monitoring. In this paper we describe a flexible, dual electrochemical sensing device that detects nonylphenol and paroxetine in tap water samples. The platform contains two voltammetric sensors, with different working electrodes that were either pretreated or functionalized. Each working electrode was judiciously tailored to cover the concentration range of interest for nonylphenol and paroxetine, and square wave voltammetry was used for detection. An electrochemical pretreatment with sulfuric acid on the printed electrode enabled a selective detection of nonylphenol in 1.0-10 x 10(-6) mol L-1 range with a limit of detection of 8.0 x 10(-7) mol L-1. Paroxetine was detected in the same range with a limit of detection of 6.7 x 10(-7) mol L-1 using the printed electrode coated with a layer of carbon spherical shells. Simultaneous detection of the two analytes was achieved in tap water samples within 1 min, with no fouling and no interference effects. The long-term monitoring capability of the dual sensor was demonstrated in phosphate buffer for 45 days. This performance is statistically equivalent to that of high-performance liquid chromatography (HPLC) for water analysis. The dual-sensor platform is generic and may be extended to other water pollutants and clinical biomarkers in real-time monitoring of the environment and health conditions.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000702722700001 Publication Date 2021-10-01  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0026-3672; 1436-5073 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.58 Times cited Open Access Not_Open_Access  
  Notes Approved Most recent IF: 4.58  
  Call Number UA @ admin @ c:irua:182649 Serial 7973  
Permanent link to this record
 

 
Author Neelisetty, K.K.; Kumar C.N., S.; Kashiwar, A.; Scherer, T.; Chakravadhanula, V.S.K.; Kuebel, C. doi  openurl
  Title Novel thin film lift-off process for in situ TEM tensile characterization Type A1 Journal article
  Year (down) 2021 Publication Microscopy And Microanalysis Abbreviated Journal Microsc Microanal  
  Volume 27 Issue S1 Pages 216-217  
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)  
  Abstract  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos Publication Date 2021-07-30  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 1431-9276 ISBN Additional Links UA library record  
  Impact Factor 1.891 Times cited Open Access Not_Open_Access  
  Notes Approved Most recent IF: 1.891  
  Call Number UA @ admin @ c:irua:183617 Serial 6873  
Permanent link to this record
 

 
Author Chernozem, R., V; Romanyuk, K.N.; Grubova, I.; Chernozem, P., V.; Surmeneva, M.A.; Mukhortova, Y.R.; Wilhelm, M.; Ludwig, T.; Mathur, S.; Kholkin, A.L.; Neyts, E.; Parakhonskiy, B.; Skirtach, A.G.; Surmenev, R.A. pdf  doi
openurl 
  Title Enhanced piezoresponse and surface electric potential of hybrid biodegradable polyhydroxybutyrate scaffolds functionalized with reduced graphene oxide for tissue engineering Type A1 Journal article
  Year (down) 2021 Publication Nano Energy Abbreviated Journal Nano Energy  
  Volume 89 Issue B Pages 106473  
  Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Piezoelectricity is considered to be one of the key functionalities in biomaterials to boost bone tissue regeneration, however, integrating biocompatibility, biodegradability and 3D structure with pronounced piezoresponse remains a material challenge. Herein, novel hybrid biocompatible 3D scaffolds based on biodegradable poly(3-hydroxybutyrate) (PHB) and reduced graphene oxide (rGO) flakes have been developed. Nanoscale insights revealed a more homogenous distribution and superior surface potential values of PHB fibers (33 +/- 29 mV) with increasing rGO content up to 1.0 wt% (314 +/- 31 mV). The maximum effective piezoresponse was detected at 0.7 wt% rGO content, demonstrating 2.5 and 1.7 times higher out-of-plane and in-plane values, respectively, than that for pure PHB fibers. The rGO addition led to enhanced zigzag chain formation between paired lamellae in PHB fibers. In contrast, a further increase in rGO content reduced the alpha-crystal size and prevented zigzag chain conformation. A corresponding model explaining structural and molecular changes caused by rGO addition in electrospun PHB fibers is proposed. In addition, finite element analysis revealed a negligible vertical piezoresponse compared to lateral piezoresponse in uniaxially oriented PHB fibers based on alpha-phase (P2(1)2(1)2(1) space group). Thus, the present study demonstrates promising results for the development of biodegradable hybrid 3D scaffolds with an enhanced piezoresponse for various tissue engineering applications.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000703592700002 Publication Date 2021-08-31  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2211-2855 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 12.343 Times cited Open Access Not_Open_Access  
  Notes Approved Most recent IF: 12.343  
  Call Number UA @ admin @ c:irua:182579 Serial 7914  
Permanent link to this record
 

 
Author Kashiwar, A.; Hahn, H.; Kubel, C. url  doi
openurl 
  Title In situ TEM observation of cooperative grain rotations and the Bauschinger effect in nanocrystalline palladium Type A1 Journal article
  Year (down) 2021 Publication Nanomaterials Abbreviated Journal Nanomaterials-Basel  
  Volume 11 Issue 2 Pages 432  
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)  
  Abstract We report on cooperative grain rotation accompanied by a strong Bauschinger effect in nanocrystalline (nc) palladium thin film. A thin film of nc Pd was subjected to cyclic loading-unloading using in situ TEM nanomechanics, and the evolving microstructural characteristics were investigated with ADF-STEM imaging and quantitative ACOM-STEM analysis. ADF-STEM imaging revealed a partially reversible rotation of nanosized grains with a strong out-of-plane component during cyclic loading-unloading experiments. Sets of neighboring grains were shown to rotate cooperatively, one after the other, with increasing/decreasing strain. ACOM-STEM in conjunction with these experiments provided information on the crystallographic orientation of the rotating grains at different strain levels. Local Nye tensor analysis showed significantly different geometrically necessary dislocation (GND) density evolution within grains in close proximity, confirming a locally heterogeneous deformation response. The GND density analysis revealed the formation of dislocation pile-ups at grain boundaries (GBs), indicating the generation of back stresses during unloading. A statistical analysis of the orientation changes of individual grains showed the rotation of most grains without global texture development, which fits to both dislocation- and GB sliding-based mechanisms. Overall, our quantitative in situ experimental approach explores the roles of these different deformation mechanisms operating in nanocrystalline metals during cyclic loading.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000622951500001 Publication Date 2021-02-14  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2079-4991 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.553 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 3.553  
  Call Number UA @ admin @ c:irua:176770 Serial 6729  
Permanent link to this record
 

 
Author Nematollahi, P.; Neyts, E.C. url  doi
openurl 
  Title Linking bi-metal distribution patterns in porous carbon nitride fullerene to its catalytic activity toward gas adsorption Type A1 Journal article
  Year (down) 2021 Publication Nanomaterials Abbreviated Journal Nanomaterials-Basel  
  Volume 11 Issue 7 Pages 1794  
  Keywords A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)  
  Abstract Immobilization of two single transition metal (TM) atoms on a substrate host opens numerous possibilities for catalyst design. If the substrate contains more than one vacancy site, the combination of TMs along with their distribution patterns becomes a design parameter potentially complementary to the substrate itself and the bi-metal composition. By means of DFT calculations, we modeled three dissimilar bi-metal atoms (Ti, Mn, and Cu) doped into the six porphyrin-like cavities of porous C24N24 fullerene, considering different bi-metal distribution patterns for each binary complex, viz. TixCuz@C24N24, TixMny@C24N24, and MnyCuz@C24N24 (with x, y, z = 0-6). We elucidate whether controlling the distribution of bi-metal atoms into the C24N24 cavities can alter their catalytic activity toward CO2, NO2, H-2, and N-2 gas capture. Interestingly, Ti2Mn4@C24N24 and Ti2Cu4@C24N24 complexes showed the highest activity and selectively toward gas capture. Our findings provide useful information for further design of novel few-atom carbon-nitride-based catalysts.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000676140500001 Publication Date 2021-07-09  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2079-4991 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.553 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 3.553  
  Call Number UA @ admin @ c:irua:180372 Serial 8174  
Permanent link to this record
 

 
Author Bafekry, A.; Shahrokhi, M.; Shafique, A.; Jappor, H.R.; Shojaei, F.; Feghhi, S.A.H.; Ghergherehchi, M.; Gogova, D. pdf  url
doi  openurl
  Title Two-dimensional carbon nitride C₆N nanosheet with egg-comb-like structure and electronic properties of a semimetal Type A1 Journal article
  Year (down) 2021 Publication Nanotechnology Abbreviated Journal Nanotechnology  
  Volume 32 Issue 21 Pages 215702  
  Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)  
  Abstract In this study, the structural, electronic and optical properties of theoretically predicted C6N monolayer structure are investigated by means of Density Functional Theory-based First-Principles Calculations. Phonon band dispersion calculations and molecular dynamics simulations reveal the dynamical and thermal stability of the C6N single-layer structure. We found out that the C6N monolayer has large negative in-plane Poisson's ratios along both X and Y direction and the both values are almost four times that of the famous-pentagraphene. The electronic structure shows that C6N monolayer is a semi-metal and has a Dirac-point in the BZ. The optical analysis using the random phase approximation method constructed over HSE06 illustrates that the first peak of absorption coefficient of the C6N monolayer along all polarizations is located in the IR range of spectrum, while the second absorption peak occurs in the visible range, which suggests its potential applications in optical and electronic devices. Interestingly, optically anisotropic character of this system is highly desirable for the design of polarization-sensitive photodetectors. Thermoelectric properties such as Seebeck coefficient, electrical conductivity, electronic thermal conductivity and power factor are investigated as a function of carrier doping at temperatures 300, 400, and 500 K. In general, we predict that the C6N monolayer could be a new platform for study of novel physical properties in two-dimensional semi-metal materials, which may provide new opportunities to realize high-speed low-dissipation devices.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000624531500001 Publication Date 2020-12-18  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0957-4484 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.44 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 3.44  
  Call Number UA @ admin @ c:irua:176648 Serial 6740  
Permanent link to this record
 

 
Author Osca, J.; Moors, K.; Sorée, B.; Serra, L. pdf  doi
openurl 
  Title Fabry-Perot interferometry with gate-tunable 3D topological insulator nanowires Type A1 Journal article
  Year (down) 2021 Publication Nanotechnology Abbreviated Journal Nanotechnology  
  Volume 32 Issue 43 Pages 435002  
  Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)  
  Abstract Three-dimensional topological insulator (3D TI) nanowires display remarkable magnetotransport properties that can be attributed to their spin-momentum-locked surface states such as quasiballistic transport and Aharonov-Bohm oscillations. Here, we focus on the transport properties of a 3D TI nanowire with a gated section that forms an electronic Fabry-Perot (FP) interferometer that can be tuned to act as a surface-state filter or energy barrier. By tuning the carrier density and length of the gated section of the wire, the interference pattern can be controlled and the nanowire can become fully transparent for certain topological surface-state input modes while completely filtering out others. We also consider the interplay of FP interference with an external magnetic field, with which Klein tunneling can be induced, and transverse asymmetry of the gated section, e.g. due to a top-gated structure, which displays an interesting analogy with Rashba nanowires. Due to its rich conductance phenomenology, we propose a 3D TI nanowire with gated section as an ideal setup for a detailed transport-based characterization of 3D TI nanowire surface states near the Dirac point, which could be useful towards realizing 3D TI nanowire-based topological superconductivity and Majorana bound states.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000682173800001 Publication Date 2021-07-20  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0957-4484 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 3.44 Times cited Open Access Not_Open_Access  
  Notes Approved Most recent IF: 3.44  
  Call Number UA @ admin @ c:irua:180487 Serial 6990  
Permanent link to this record
 

 
Author Wang, L.; Li, Y.; Yang, X.-Y.; Zhang, B.-B.; Ninane, N.; Busscher, H.J.; Hu, Z.-Y.; Delneuville, C.; Jiang, N.; Xie, H.; Van Tendeloo, G.; Hasan, T.; Su, B.-L. url  doi
openurl 
  Title Single-cell yolk-shell nanoencapsulation for long-term viability with size-dependent permeability and molecular recognition Type A1 Journal article
  Year (down) 2021 Publication National Science Review Abbreviated Journal Natl Sci Rev  
  Volume 8 Issue 4 Pages  
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)  
  Abstract Like nanomaterials, bacteria have been unknowingly used for centuries. They hold significant economic potential for fuel and medicinal compound production. Their full exploitation, however, is impeded by low biological activity and stability in industrial reactors. Though cellular encapsulation addresses these limitations, cell survival is usually compromised due to shell-to-cell contacts and low permeability. Here, we report ordered packing of silica nanocolloids with organized, uniform and tunable nanoporosities for single cyanobacterium nanoencapsulation using protamine as an electrostatic template. A space between the capsule shell and the cell is created by controlled internalization of protamine, resulting in a highly ordered porous shell-void-cell structure formation. These unique yolk-shell nano structures provide long-term cell viability with superior photosynthetic activities and resistance in harsh environments. In addition, engineering the colloidal packing allows tunable shell-pore diameter for size-dependent permeability and introduction of new functionalities for specific molecular recognition. Our strategy could significantly enhance the activity and stability of cyanobacteria for various nanobiotechnological applications.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000651827200002 Publication Date 2020-05-07  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2095-5138 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 8.843 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 8.843  
  Call Number UA @ admin @ c:irua:179085 Serial 6885  
Permanent link to this record
 

 
Author Samae, V.; Cordier, P.; Demouchy, S.; Bollinger, C.; Gasc, J.; Koizumi, S.; Mussi, A.; Schryvers, D.; Idrissi, H. pdf  url
doi  openurl
  Title Stress-induced amorphization triggers deformation in the lithospheric mantle Type A1 Journal article
  Year (down) 2021 Publication Nature Abbreviated Journal Nature  
  Volume 591 Issue 7848 Pages 82-86  
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)  
  Abstract The mechanical properties of olivine-rich rocks are key to determining the mechanical coupling between Earth's lithosphere and asthenosphere. In crystalline materials, the motion of crystal defects is fundamental to plastic flow(1-4.) However, because the main constituent of olivine-rich rocks does not have enough slip systems, additional deformation mechanisms are needed to satisfy strain conditions. Experimental studies have suggested a non-Newtonian, grain-size-sensitive mechanism in olivine involving grain-boundary sliding(5,6). However, very few microstructural investigations have been conducted on grain-boundary sliding, and there is no consensus on whether a single or multiple physical mechanisms are at play. Most importantly, there are no theoretical frameworks for incorporating the mechanics of grain boundaries in polycrystalline plasticity models. Here we identify a mechanism for deformation at grain boundaries in olivine-rich rocks. We show that, in forsterite, amorphization takes place at grain boundaries under stress and that the onset of ductility of olivine-rich rocks is due to the activation of grain-boundary mobility in these amorphous layers. This mechanism could trigger plastic processes in the deep Earth, where high-stress conditions are encountered (for example, at the brittle-plastic transition). Our proposed mechanism is especially relevant at the lithosphere-asthenosphere boundary, where olivine reaches the glass transition temperature, triggering a decrease in its viscosity and thus promoting grain-boundary sliding.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000626921700014 Publication Date 2021-03-03  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0028-0836 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 40.137 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 40.137  
  Call Number UA @ admin @ c:irua:176656 Serial 6738  
Permanent link to this record
 

 
Author Samaee, V.; Dupraz, M.; Pardoen, T.; VAn Swygenhoven, H.; Schryvers, D.; Idrissi, H. url  doi
openurl 
  Title Deciphering the interactions between single arm dislocation sources and coherent twin boundary in nickel bi-crystal Type A1 Journal article
  Year (down) 2021 Publication Nature Communications Abbreviated Journal Nat Commun  
  Volume 12 Issue 1 Pages 962  
  Keywords A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)  
  Abstract The introduction of a well-controlled population of coherent twin boundaries (CTBs) is an attractive route to improve the strength ductility product in face centered cubic (FCC) metals. However, the elementary mechanisms controlling the interaction between single arm dislocation sources (SASs), often present in nanotwinned FCC metals, and CTB are still not well understood. Here, quantitative in-situ transmission electron microscopy (TEM) observations of these mechanisms under tensile loading are performed on submicron Ni bi-crystal. We report that the absorption of curved screw dislocations at the CTB leads to the formation of constriction nodes connecting pairs of twinning dislocations at the CTB plane in agreement with large scale 3D atomistic simulations. The coordinated motion of the twinning dislocation pairs due to the presence of the nodes leads to a unique CTB sliding mechanism, which plays an important role in initiating the fracture process at a CTB ledge. TEM observations of the interactions between non-screw dislocations and the CTB highlight the importance of the synergy between the repulsive force of the CTB and the back stress from SASs when the interactions occur in small volumes. Interactions of dislocations with coherent twin boundaries contribute to strength and ductility in metals, but investigating the interaction mechanisms is challenging. Here the authors unravel these mechanisms through quantitative in-situ transmission electron microscopy observations in nickel bi-crystal samples under tensile loading.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000620142700024 Publication Date 2021-02-11  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2041-1723 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 12.124 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 12.124  
  Call Number UA @ admin @ c:irua:176680 Serial 6722  
Permanent link to this record
 

 
Author Zalalutdinov, M.K.; Robinson, J.T.; Fonseca, J.J.; LaGasse, S.W.; Pandey, T.; Lindsay, L.R.; Reinecke, T.L.; Photiadis, D.M.; Culbertson, J.C.; Cress, C.D.; Houston, B.H. url  doi
openurl 
  Title Acoustic cavities in 2D heterostructures Type A1 Journal article
  Year (down) 2021 Publication Nature Communications Abbreviated Journal Nat Commun  
  Volume 12 Issue 1 Pages 3267  
  Keywords A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)  
  Abstract Two-dimensional (2D) materials offer unique opportunities in engineering the ultrafast spatiotemporal response of composite nanomechanical structures. In this work, we report on high frequency, high quality factor (Q) 2D acoustic cavities operating in the 50-600GHz frequency (f) range with f x Q up to 1 x 10(14). Monolayer steps and material interfaces expand cavity functionality, as demonstrated by building adjacent cavities that are isolated or strongly-coupled, as well as a frequency comb generator in MoS2/h-BN systems. Energy dissipation measurements in 2D cavities are compared with attenuation derived from phonon-phonon scattering rates calculated using a fully microscopic ab initio approach. Phonon lifetime calculations extended to low frequencies (<1THz) and combined with sound propagation analysis in ultrathin plates provide a framework for designing acoustic cavities that approach their fundamental performance limit. These results provide a pathway for developing platforms employing phonon-based signal processing and for exploring the quantum nature of phonons. Here, authors report on acoustic cavities in 2D materials operating in the 50-600GHz range and show that quality factors approach the limit set by lattice anharmonicity. Functionality expanded by heterogeneities (steps and interfaces) is demonstrated through coupled cavities and frequency comb generation.  
  Address  
  Corporate Author Thesis  
  Publisher Place of Publication Editor  
  Language Wos 000660772400004 Publication Date 2021-06-01  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 2041-1723 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 12.124 Times cited Open Access OpenAccess  
  Notes Approved Most recent IF: 12.124  
  Call Number UA @ admin @ c:irua:179597 Serial 6968  
Permanent link to this record
Select All    Deselect All
 |   | 
Details
   print

Save Citations:
Export Records: