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Author |
Eren, I.; Ozen, S.; Sozen, Y.; Yagmurcukardes, M.; Sahin, H. |
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Title |
Vertical van der Waals heterostructure of single layer InSe and SiGe |
Type |
A1 Journal article |
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Year |
2019 |
Publication |
The journal of physical chemistry: C : nanomaterials and interfaces |
Abbreviated Journal |
J Phys Chem C |
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Volume |
123 |
Issue |
51 |
Pages |
31232-31237 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
We present a first-principles investigation on the stability, electronic structure, and mechanical response of ultrathin heterostructures composed of single layers of InSe and SiGe. First, by performing total energy optimization and phonon calculations, we show that single layers of InSe and SiGe can form dynamically stable heterostructures in 12 different stacking types. Valence and conduction band edges of the heterobilayers form a type-I heterojunction having a tiny band gap ranging between 0.09 and 0.48 eV. Calculations on elastic-stiffness tensor reveal that two mechanically soft single layers form a heterostructure which is stiffer than the constituent layers because of relatively strong interlayer interaction. Moreover, phonon analysis shows that the bilayer heterostructure has highly Raman active modes at 205.3 and 43.7 cm(-1), stemming from the out-of-plane interlayer mode and layer breathing mode, respectively. Our results show that, as a stable type-I heterojunction, ultrathin heterobilayer of InSe/SiGe holds promise for nanoscale device applications. |
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Wos |
000505632900050 |
Publication Date |
2019-12-03 |
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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 |
1932-7447; 1932-7455 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.536 |
Times cited |
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Open Access |
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Notes  |
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Approved |
Most recent IF: 4.536 |
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Call Number |
UA @ admin @ c:irua:165718 |
Serial |
6332 |
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Author |
Moro, G.; Bottari, F.; Liberi, S.; Covaceuszach, S.; Cassetta, A.; Angelini, A.; De Wael, K.; Moretto, L.M. |
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Title |
Covalent immobilization of delipidated human serum albumin on poly(pyrrole-2-carboxylic) acid film for the impedimetric detection of perfluorooctanoic acid |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Bioelectrochemistry |
Abbreviated Journal |
Bioelectrochemistry |
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Volume |
134 |
Issue |
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Pages |
107540 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Abstract |
The immobilization of biomolecules at screen printed electrodes for biosensing applications is still an open challenge. To enrich the toolbox of bioelectrochemists, graphite screen printed electrodes (G-SPE) were modified with an electropolymerized film of pyrrole-2-carboxilic acid (Py-2-COOH), a pyrrole derivative rich in carboxylic acid functional groups. These functionalities are suitable for the covalent immobilization of biomolecular recognition layers. The electropolymerization was first optimized to obtain stable and conductive polymeric films, comparing two different electrolytes: sodium dodecyl sulphate (SDS) and sodium perchlorate. The G-SPE modified with Py-2-COOH in 0.1 M SDS solution showed the required properties and were further tested. A proof-of-concept study for the development of an impedimetric sensor for perfluorooctanoic acid (PFOA) was carried out using the delipidated human serum albumin (hSA) as bioreceptor. The data interpretation was supported by size exclusion chromatography and small-angle X-ray scattering (SEC-SAXS) analysis of the bioreceptor-target complex and the preliminary results suggest the possibility to further develop this biosensing strategy for toxicological and analytical studies. |
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Wos |
000579727300004 |
Publication Date |
2020-04-27 |
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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 |
1567-5394 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
5 |
Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: 5; 2020 IF: 3.346 |
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Call Number |
UA @ admin @ c:irua:172494 |
Serial |
6477 |
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Author |
Bottari, F.; Daems, E.; de Vries, A.-M.; Van Wielendaele, P.; Trashin, S.; Blust, R.; Sobott, F.; Madder, A.; Martins, J.C.; De Wael, K. |
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Title |
Do aptamers always bind? The need for a multifaceted analytical approach when demonstrating binding affinity between aptamer and low molecular weight compounds |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Journal Of The American Chemical Society |
Abbreviated Journal |
J Am Chem Soc |
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Volume |
142 |
Issue |
46 |
Pages |
jacs.0c08691-19630 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Medical Biochemistry |
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Abstract |
In this manuscript, we compare different analytical methodologies to validate or disprove the binding capabilities of aptamer sequences. This was prompted by the lack of a universally accepted and robust quality control protocol for the characterization of aptamer performances coupled with the observation of independent yet inconsistent data sets in the literature. As an example, we chose three aptamers with a reported affinity in the nanomolar range for ampicillin, a β-lactam antibiotic, used as biorecognition elements in several detection strategies described in the literature. Application of a well-known colorimetric assay based on aggregation of gold nanoparticles (AuNPs) yielded conflicting results with respect to the original report. Therefore, ampicillin binding was evaluated in solution using isothermal titration calorimetry (ITC), native nano-electrospray ionization mass spectrometry (native nESI-MS), and 1H-nuclear magnetic resonance spectroscopy (1H NMR). By coupling the thermodynamic data obtained with ITC with the structural information on the binding event given by native nESI-MS and 1H NMR we could verify that none of the ampicillin aptamers show any specific binding with their intended target. The effect of AuNPs on the binding event was studied by both ITC and 1H NMR, again without providing positive evidence of ampicillin binding. To validate the performance of our analytical approach, we investigated two well-characterized aptamers for cocaine/quinine (MN4), chosen for its nanomolar range affinity, and l-argininamide (1OLD) to show the versatility of our approach. The results clearly indicate the need for a multifaceted analytical approach, to unequivocally establish the actual detection potential and performance of aptamers aimed at small organic molecules. |
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Wos |
000592911000024 |
Publication Date |
2020-11-09 |
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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 |
0002-7863 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
15 |
Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: 15; 2020 IF: 13.858 |
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Call Number |
UA @ admin @ c:irua:173136 |
Serial |
6488 |
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Author |
Kara De Maeijer, P.; Craeye, B.; Snellings, R.; Kazemi-Kamyab, H.; Loots, M.; Janssens, K.; Nuyts, G. |
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Title |
Effect of ultra-fine fly ash on concrete performance and durability |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Construction And Building Materials |
Abbreviated Journal |
Constr Build Mater |
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Volume |
263 |
Issue |
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Pages |
120493-13 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Energy and Materials in Infrastructure and Buildings (EMIB) |
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Abstract |
In the present study ultra-fine fly ash as a novel by-product obtained by a dry and closed separation process was investigated as cement replacement in concrete. The impact of ultra-fine fly ash on material properties was investigated following an upscaling as an approach considering paste, mortar and concrete properties. Two types of cement, Portland cement (CEMI) and slag cement (CEMIII), two types of ultra-fly ashes, one with particle size d90< 9.3lm (FA1) and second with d90< 4.6lm (FA2) were used.At paste- and mortar- level, cement was replaced at 0%, 15%, 25%, 35% and 50% with FA1 and FA2. At concrete- level, cement was replaced at 0%, 15% and 25% with different ratios of FA1 and FA2. The results at paste- and mortar- level showed that an increased fineness of the fly ash (FA2) contributes to better workability of the mix. For CEMI, the compressive strength of concrete with FA2 at 25% cement replacement was already equal to the reference 0% replacement concrete at the age of 28 days. For CEMIII, the compressive strength of concrete mix with FA1 with 15% and FA2 with 25% cement replacements reached the reference concrete value at the age of 91 days. Regarding the durability, replacing cement with ultra-fine fly ash (FA2) had a positive influence on the resistivity, chloride migration coefficient and alkali-silica reaction (ASR), and a negative influence on the carbonation resistance. |
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Wos |
000582567100093 |
Publication Date |
2020-10-13 |
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Abbreviated Series Title |
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Series Volume |
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Edition |
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ISSN |
0950-0618 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
7.4 |
Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: 7.4; 2020 IF: 3.169 |
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Call Number |
UA @ admin @ c:irua:171815 |
Serial |
6498 |
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Author |
Poma, G.; McGrath, T.J.; Christia, C.; Govindan, M.; Covaci, A. |
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Title |
Emerging halogenated flame retardants in the indoor environment |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Comprehensive analytical chemistry |
Abbreviated Journal |
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Volume |
88 |
Issue |
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Pages |
107-140 |
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Keywords |
A1 Journal article; Pharmacology. Therapy; Electron microscopy for materials research (EMAT); Toxicological Centre |
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Abstract |
Indoor environments are considered an important contributor to external human exposure to halogenated flame retardants (HFRs) due to the large amounts of chemicals currently incorporated in indoor equipment and the time humans spend every day in indoor environments. In this chapter, the presence and use of novel brominated flame retardants (NBFRs), dechlorane plus (DPs), chlorinated organophosphorus flame retardants (Cl-PFRs) and chlorinated paraffins (CPs) in indoor dust, air and consumer products collected from different indoor microenvironments (homes, public indoor spaces, and vehicles) are discussed. While data on the concentrations of HFRs in indoor dust and air are widely available, figures are still scarce for consumer products, such as textiles and foams, furnishings, flooring, electric and electronic products and building materials. This knowledge gaps still represents the biggest obstacle in linking eventual sources of contamination to the presence and chemical patterns in indoor dust and air. |
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Publication Date |
2019-11-22 |
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Edition |
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ISSN |
978-0-444-64339-1 |
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Additional Links |
UA library record |
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Impact Factor |
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Times cited |
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Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:168776 |
Serial |
6505 |
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Author |
Lindeboom, R.E.F.; De Paepe, J.; Vanoppen, M.; Alonso-Fariñas, B.; Coessens, W.; Alloul, A.; Christiaens, M.E.R.; Dotremont, C.; Beckers, H.; Lamaze, B.; Demey, D.; Clauwaert, P.; Verliefde, A.R.D.; Vlaeminck, S.E. |
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Title |
A five-stage treatment train for water recovery from urine and shower water for long-term human Space missions |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Desalination |
Abbreviated Journal |
Desalination |
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Volume |
495 |
Issue |
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Pages |
114634 |
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Keywords |
A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL) |
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Abstract |
Long-term human Space missions will rely on regenerative life support as resupply of water, oxygen and food comes with constraints. The International Space Station (ISS) relies on an evaporation/condensation system to recover 74–85% of the water in urine, yet suffers from repetitive scaling and biofouling while employing hazardous chemicals. In this study, an alternative non-sanitary five-stage treatment train for one “astronaut” was integrated through a sophisticated monitoring and control system. This so-called Water Treatment Unit Breadboard (WTUB) successfully treated urine (1.2-L-d−1) with crystallisation, COD-removal, ammonification, nitrification and electrodialysis, before it was mixed with shower water (3.4-L-d−1). Subsequently, ceramic nanofiltration and single-pass flat-sheet RO were used. A four-months proof-of-concept period yielded: (i) chemical water quality meeting the hygienic standards of the European Space Agency, (ii) a 87-±-5% permeate recovery with an estimated theoretical primary energy requirement of 0.2-kWhp-L−1, (iii) reduced scaling potential without anti-scalant addition and (iv) and a significant biological reduction in biofouling potential resulted in stable but biofouling-limited RO permeability of 0.5 L-m−2-h−1-bar−1. Estimated mass breakeven dates and a comparison with the ISS Water Recovery System for a hypothetical Mars transit mission show that WTUB is a promising biological membrane-based alternative to heat-based systems for manned Space missions. |
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Wos |
000582172900007 |
Publication Date |
2020-09-15 |
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Abbreviated Series Title |
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Series Issue |
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Edition |
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ISSN |
0011-9164 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
9.9 |
Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: 9.9; 2020 IF: 5.527 |
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Call Number |
UA @ admin @ c:irua:171514 |
Serial |
6523 |
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Author |
De Jong, M. |
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Title |
A highly accurate portable electrochemical sensor for cocaine : from methodology to testing in the field |
Type |
Doctoral thesis |
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Year |
2020 |
Publication |
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Abbreviated Journal |
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Volume |
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Issue |
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Pages |
263 p. |
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Keywords |
Doctoral thesis; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Additional Links |
UA library record |
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Impact Factor |
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Notes |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:170912 |
Serial |
6538 |
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Author |
Hendrickx, M. |
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Title |
Study of the effect of cation substitution on the local structure and the properties of perovskites and Li-ion battery cathode materials |
Type |
Doctoral thesis |
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Year |
2020 |
Publication |
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Abbreviated Journal |
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Volume |
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Issue |
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Pages |
208 p. |
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Keywords |
Doctoral thesis; Electron microscopy for materials research (EMAT) |
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Additional Links |
UA library record |
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Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:173128 |
Serial |
6618 |
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Author |
Van Loon, J.; De Jong, M.; De Wael, K.; Du Bois, E. |
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Title |
Transposing testing from lab to on-site environment : a case of cocaine powder sampling |
Type |
P3 Proceeding |
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Year |
2020 |
Publication |
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Abbreviated Journal |
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Volume |
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Keywords |
P3 Proceeding; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Product development |
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Abstract |
This paper reports on the transition process to convert a specific lab technique to the on-site, real-life environment. Bringing a lab test to an on-site environment involves many difficulties regarding to the context, people skills and environmental support. Within this project, a case about sampling for an electrochemical measurement, was investigated as a basis to reason upon some general conclusions related to the process of transposing lab-tests to an on-site environment. The current lab test was analysed and compared with a focus group discussion with future users. Based on the findings, assumptions for the new sampling technique in the specific case were formulated. New low-tech methods to achieve the sampling were extensively tested and verified. Starting from this chosen case an argumentation was set up to generalise the conclusions, by reasoning on other cases of products that already passed this transition to the field. Based on a comparison, we could discuss that the selected parameters related to impact of the context environment, of the people that should handle the tests, related to the reasons for transposing the technology, and related to the technology that will be transposed to the on-site environment, were of importance of almost all cases and can therefore be considered as context-independent and related to the transfer to on-site testing. |
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ISBN |
978-94-6384-131-3 |
Additional Links |
UA library record |
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Impact Factor |
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Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:169896 |
Serial |
6637 |
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Author |
Bafekry, A.; Yagmurcukardes, M.; Akgenc, B.; Ghergherehchi, M.; Nguyen, C. |
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Title |
Van der Waals heterostructures of MoS₂ and Janus MoSSe monolayers on graphitic boron-carbon-nitride (BC₃, C₃N, C₃N₄ and C₄N₃) nanosheets: a first-principles study |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Journal Of Physics D-Applied Physics |
Abbreviated Journal |
J Phys D Appl Phys |
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Volume |
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Issue |
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Pages |
1-10 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
In this work, we extensively investigate the structural and electronic properties of van der Waals heterostructures (HTs) constructed by MoS${2}$/$BC3$, MoS${2}$/$C3N$, MoS${2}$/$C3N4$, MoS${2}$/$C4N3$ and those using Janus MoSSe instead of MoS$2$ by performing density functional theory calculations. The electronic band structure calculations and the corresponding partial density of states reveal that the significant changes are driven by quite strong layer-layer interaction between the constitutive layers. Our results show that although all monolayers are semiconductors as free-standing layers, the MoS${2}$/$C3N$ and MoS${2}$/$C4N3$ bilayer HTs display metallic behavior as a consequence of transfer of charge carriers between two constituent layers. In addition, it is found that in MoSSe/$C3N$ bilayer HT, the degree of metallicity is affected by the interface chalcogen atom type when Se atoms are facing to $C3N$ layer, the overlap of the bands around the Fermi level is smaller. Moreover, the half-metallic magnetic $C4N3$ is shown to form magnetic half-metallic trilayer HT with MoS$2$ independent of the stacking sequence, i.e. whether it is sandwiched or two $C4N3$ layer encapsulate MoS$2$ layer. We further analyze the trilayer HTs in which MoS$2$ is encapsulated by two different monolayers and it is revealed that at least with one magnetic monolayer, it is possible to construct a magnetic trilayer. While the trilayer of $C4N3$/MoS${2}$/$BC3$ and $C4N3$/MoS${2}$/$C3N4$ exhibit half-metallic characteristics, $C4N3$/MoS${_2}$/$C3$N possesses a magnetic metallic ground state. Overall, our results reveal that holly structures of BCN crystals are suitable for heterostructure formation even over van der Waals type interaction which significantly changes electronic nature of the constituent layers. |
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Wos |
000543344800001 |
Publication Date |
2020-04-07 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0022-3727 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.4 |
Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: 3.4; 2020 IF: 2.588 |
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Call Number |
UA @ admin @ c:irua:169754 |
Serial |
6651 |
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Author |
Skaggs, C.M.; Kang, C.-J.; Perez, C.J.; Hadermann, J.; Emge, T.J.; Frank, C.E.; Pak, C.; Lapidus, S.H.; Walker, D.; Kotliar, G.; Kauzlarich, S.M.; Tan, X.; Greenblatt, M. |
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Title |
Ambient and high pressure CuNiSb₂ : metal-ordered and metal-disordered NiAs-type derivative pnictides |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Inorganic Chemistry |
Abbreviated Journal |
Inorg Chem |
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| |
Volume |
59 |
Issue |
19 |
Pages |
14058-14069 |
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| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
The mineral Zlatogorite, CuNiSb2, was synthesized in the laboratory for the first time by annealing elements at ambient pressure (CuNiSb2-AP). Rietveld refinement of synchrotron powder X-ray diffraction data indicates that CuNiSb2-AP crystallizes in the NiAs-derived structure (P (3) over bar m1, #164) with Cu and Ni ordering. The structure consists of alternate NiSb6 and CuSb6 octahedral layers via face-sharing. The formation of such structure instead of metal disordered NiAs-type structure (P6(3)/mmc, #194) is validated by the lower energy of the ordered phase by first-principle calculations. Interatomic crystal orbital Hamilton population, electron localization function, and charge density analysis reveal strong Ni-Sb, Cu-Sb, and Cu-Ni bonding and long weak Sb-Sb interactions in CuNiSb2-AP. The magnetic measurement indicates that CuNiSb2-AP is Pauli paramagnetic. First-principle calculations and experimental electrical resistivity measurements reveal that CuNiSb2-AP is a metal. The low Seebeck coefficient and large thermal conductivity suggest that CuNiSb2 is not a potential thermoelectric material. Single crystals were grown by chemical vapor transport. The high pressure sample (CuNiSb2-8 GPa) was prepared by pressing CuNiSb2-AP at 700 degrees C and 8 GPa. However, the structures of single crystal and CuNiSb2-8 GPa are best fit with a disordered metal structure in the P (3) over bar m1 space group, corroborated by transmission electron microscopy. |
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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 |
000580381700028 |
Publication Date |
2020-09-20 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
0020-1669 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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| |
Impact Factor |
4.6 |
Times cited |
|
Open Access |
OpenAccess |
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| |
Notes |
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Approved |
Most recent IF: 4.6; 2020 IF: 4.857 |
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| |
Call Number |
UA @ admin @ c:irua:174331 |
Serial |
6714 |
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| Permanent link to this record |
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Author |
Frolov, A.S.; Sanchez-Barriga, J.; Callaert, C.; Hadermann, J.; Fedorov, A., V; Usachov, D.Y.; Chaika, A.N.; Walls, B.C.; Zhussupbekov, K.; Shvets, I., V.; Muntwiler, M.; Amati, M.; Gregoratti, L.; Varykhalov, A.Y.; Rader, O.; Yashina, L., V. |
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| |
Title |
Atomic and electronic structure of a multidomain GeTe crystal |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Acs Nano |
Abbreviated Journal |
Acs Nano |
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| |
Volume |
14 |
Issue |
12 |
Pages |
16576-16589 |
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| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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| |
Abstract |
Renewed interest in the ferroelectric semi-conductor germanium telluride was recently triggered by the direct observation of a giant Rashba effect and a 30-year-old dream about a functional spin field-effect transistor. In this respect, all-electrical control of the spin texture in this material in combination with ferroelectric properties at the nanoscale would create advanced functionalities in spintronics and data information processing. Here, we investigate the atomic and electronic properties of GeTe bulk single crystals and their (111) surfaces. We succeeded in growing crystals possessing solely inversion domains of similar to 10 nm thickness parallel to each other. Using HAADF-TEM we observe two types of domain boundaries, one of them being similar in structure to the van der Waals gap in layered materials. This structure is responsible for the formation of surface domains with preferential Te-termination (similar to 68%) as we determined using photoelectron diffraction and XPS. The lateral dimensions of the surface domains are in the range of similar to 10-100 nm, and both Ge- and Te-terminations reveal no reconstruction. Using spin-ARPES we establish an intrinsic quantitative relationship between the spin polarization of pure bulk states and the relative contribution of different terminations, a result that is consistent with a reversal of the spin texture of the bulk Rashba bands for opposite configurations of the ferroelectric polarization within individual nanodomains. Our findings are important for potential applications of ferroelectric Rashba semiconductors in nonvolatile spintronic devices with advanced memory and computing capabilities at the nanoscale. |
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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 |
000603308800022 |
Publication Date |
2020-11-02 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
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ISSN |
1936-0851 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
17.1 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 17.1; 2020 IF: 13.942 |
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Call Number |
UA @ admin @ c:irua:175027 |
Serial |
6716 |
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| Permanent link to this record |
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Author |
Wang, J.; Van Pottelberge, R.; Jacobs, A.; Van Duppen, B.; Peeters, F.M. |
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Title |
Confinement and edge effects on atomic collapse in graphene nanoribbons |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
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| |
Volume |
103 |
Issue |
3 |
Pages |
035426 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Atomic collapse in graphene nanoribbons behaves in a fundamentally different way as compared to monolayer graphene due to the presence of multiple energy bands and the effect of edges. For armchair nanoribbons we find that bound states gradually transform into atomic collapse states with increasing impurity charge. This is very different in zigzag nanoribbons where multiple quasi-one-dimensional bound states are found that originates from the zero-energy zigzag edge states. They are a consequence of the flat band and the electron distribution of these bound states exhibits two peaks. The lowest-energy edge state transforms from a bound state into an atomic collapse resonance and shows a distinct relocalization from the edge to the impurity position with increasing impurity charge. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000610779200008 |
Publication Date |
2021-01-22 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2469-9969; 2469-9950 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.836 |
Times cited |
8 |
Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 3.836 |
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Call Number |
UA @ admin @ c:irua:176585 |
Serial |
6719 |
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| Permanent link to this record |
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Author |
Zhao, H.; Li, C.-F.; Yong, X.; Kumar, P.; Palma, B.; Hu, Z.-Y.; Van Tendeloo, G.; Siahrostami, S.; Larter, S.; Zheng, D.; Wang, S.; Chen, Z.; Kibria, M.G.; Hu, J. |
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Title |
Coproduction of hydrogen and lactic acid from glucose photocatalysis on band-engineered Zn1-xCdxS homojunction |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
iScience |
Abbreviated Journal |
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| |
Volume |
24 |
Issue |
2 |
Pages |
102109 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
Photocatalytic transformation of biomass into value-added chemicals coupled with co-production of hydrogen provides an explicit route to trap sunlight into the chemical bonds. Here, we demonstrate a rational design of Zn1-xCdxS solidsolution homojunction photocatalyst with a pseudo-periodic cubic zinc blende (ZB) and hexagonal wurtzite (WZ) structure for efficient glucose conversion to simultaneously produce hydrogen and lactic acid. The optimized Zn0.6Cd0.4S catalyst consists of a twinning superlattice, has a tuned bandgap, and displays excellent efficiency with respect to hydrogen generation (690 +/- 27.6 mu mol.h(-1).g(cat).(-1)), glucose conversion (similar to 90%), and lactic acid selectivity (similar to 87%) without any co-catalyst under visible light irradiation. The periodic WZ/ZB phase in twinning superlattice facilitates better charge separation, while superoxide radical (center dot O-2(-)) and photogenerated holes drive the glucose transformation and water oxidation reactions, respectively. This work demonstrates that rational photocatalyst design could realize an efficient and concomitant production of hydrogen and value-added chemicals from glucose photocatalysis. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000621266700080 |
Publication Date |
2021-01-28 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2589-0042 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
|
Times cited |
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Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:176744 |
Serial |
6720 |
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Author |
Ding, L.; Jidkova, S.; Greuter, M.J.W.; Van Herck, K.; Goossens, M.; Martens, P.; de Bock, G.H.; Van Hal, G. |
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Title |
Coverage determinants of breast cancer screening in Flanders : an evaluation of the past decade |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
International journal for equity in health |
Abbreviated Journal |
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Volume |
19 |
Issue |
1 |
Pages |
212 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Social Epidemiology & Health Policy (SEHPO) |
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Abstract |
Background Breast cancer (BC) is the most common cancer in women in the developed world. In order to find developing cancers in an early stage, BC screening is commonly used. In Flanders, screening is performed in and outside an organized breast cancer screening program (BCSP). However, the determinants of BC screening coverage for both screening strategies are yet unknown. Objective To assess the determinants of BC screening coverage in Flanders. Methods Reimbursement data were used to attribute a screening status to each woman in the target population for the years 2008-2016. Yearly coverage data were categorized as screening inside or outside BCSP or no screening. Data were clustered by municipality level. A generalized linear equation model was used to assess the determinants of screening type. Results Over all years and municipalities, the median screening coverage rate inside and outside BCSP was 48.40% (IQR: 41.50-54.40%) and 14.10% (IQR: 9.80-19.80%) respectively. A higher coverage rate outside BSCP was statistically significantly (P < 0.001) associated with more crowded households (OR: 3.797, 95% CI: 3.199-4.508), younger age, higher population densities (OR: 2.528, 95% CI: 2.455-2.606), a lower proportion of unemployed job seekers (OR: 0.641, 95% CI: 0.624-0.658) and lower use of dental care (OR: 0.969, 95% CI: 0.967-0.972). Conclusion Coverage rate of BC screening is not optimal in Flanders. Women with low SES that are characterized by younger age, living in a high population density area, living in crowded households, or having low dental care are less likely to be screened for BC in Flanders. If screened, they are more likely to be screened outside the BCSP. |
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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 |
000595753100002 |
Publication Date |
2020-11-27 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
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ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
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Times cited |
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Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:174374 |
Serial |
6721 |
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| Permanent link to this record |
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Author |
Samaee, V.; Dupraz, M.; Pardoen, T.; VAn Swygenhoven, H.; Schryvers, D.; Idrissi, H. |
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Title |
Deciphering the interactions between single arm dislocation sources and coherent twin boundary in nickel bi-crystal |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
Nature Communications |
Abbreviated Journal |
Nat Commun |
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| |
Volume |
12 |
Issue |
1 |
Pages |
962 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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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. |
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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 |
000620142700024 |
Publication Date |
2021-02-11 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2041-1723 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
12.124 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 12.124 |
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Call Number |
UA @ admin @ c:irua:176680 |
Serial |
6722 |
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| Permanent link to this record |
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Author |
Sun, M.-H.; Zhou, J.; Hu, Z.-Y.; Chen, L.-H.; Li, L.-Y.; Wang, Y.-D.; Xie, Z.-K.; Turner, S.; Van Tendeloo, G.; Hasan, T.; Su, B.-L. |
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Title |
Hierarchical zeolite single-crystal reactor for excellent catalytic efficiency |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Matter |
Abbreviated Journal |
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Volume |
3 |
Issue |
4 |
Pages |
1226-1245 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
As a size- and shape-selective catalyst, zeolites are widely used in petroleum and fine-chemicals processing. However, their small micropores severely hinder molecular diffusion and are sensitive to coke formation. Hierarchically porous zeolite single crystals with fully interconnected, ordered, and tunable multimodal porosity at macro-, meso-, and microlength scale, like in leaves, offer the ideal solution. However, their synthesis remains highly challenging. Here, we report a versatile confined zeolite crystallization process to achieve these superior properties. Such zeolite single crystals lead to significantly improved mass transport properties by shortening the diffusion length while maintaining shape-selective properties, endowing them with a high efficiency of zeolite crystals, enhanced catalytic activities and lifetime, highly reduced coke formation, and reduced deactivation rate in bulky-molecule reactions and methanol-to-olefins process. Their industrial utilization can lead to the design of innovative and intensified reactors and processes with highly enhanced efficiency and minimum energy consumption. |
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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 |
000581132600021 |
Publication Date |
2020-08-12 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
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ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
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Times cited |
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Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:174329 |
Serial |
6727 |
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| Permanent link to this record |
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Author |
Bahrami, F.; Hammad, M.; Fivel, M.; Huet, B.; D'Haese, C.; Ding, L.; Nysten, B.; Idrissi, H.; Raskin, J.P.; Pardoen, T. |
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Title |
Single layer graphene controlled surface and bulk indentation plasticity in copper |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
International Journal Of Plasticity |
Abbreviated Journal |
Int J Plasticity |
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Volume |
138 |
Issue |
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Pages |
102936 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
The impact of graphene reinforcement on the mechanical properties of metals has been a subject of intense investigation over the last decade in surface applications to mitigate the impact of tribological loadings or for strengthening purposes when dispersed into a bulk material. Here, the effect on the plastic indentation response of a single graphene layer grown on copper is analyzed for two configurations: one with graphene at the surface, the other with graphene sandwiched under a 100 nm thick copper cap layer. Nanoindentation under both displacement and load control conditions show both earlier and shorter pop-in excursions compared to systems without graphene. Atomic force microscopy reveals much smoother pile-ups with no slip traces in the presence of a surface graphene layer. The configuration with the intercalated graphene layer appears as an ideal elementary system to address bulk hardening mechanisms by indentation testing. Transmission electron microscopy (TEM) cross-sections below indents show more diffuse and homogeneous dislocation activity in the presence of graphene. 3D dislocation dynamics simulations allow unraveling of the origin of these 3D complex phenomena and prove that the collective dislocation mechanisms are dominantly controlled by the strong back stress caused by the graphene barrier. These results provide a quantitative understanding of the impact of graphene on dislocation mechanisms for both surface and bulk applications, but with an impact that is not as large as anticipated from other studies or general literature claims. |
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Publisher |
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Place of Publication |
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Language |
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Wos |
000623869800001 |
Publication Date |
2021-01-18 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0749-6419 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
5.702 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 5.702 |
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Call Number |
UA @ admin @ c:irua:176729 |
Serial |
6735 |
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Author |
Hendrickx, M.; Tang, Y.; Hunter, E.C.; Battle, P.D.; Hadermann, J. |
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Title |
Structural and magnetic properties of the perovskites A₂LaFe₂SbO₉ (A = Ca, Sr, Ba) |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
Journal Of Solid State Chemistry |
Abbreviated Journal |
J Solid State Chem |
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Volume |
295 |
Issue |
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Pages |
121914 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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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. |
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Corporate Author |
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Thesis |
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Place of Publication |
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Language |
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Wos |
000615711800013 |
Publication Date |
2020-12-17 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0022-4596 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.299 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 2.299 |
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Call Number |
UA @ admin @ c:irua:176663 |
Serial |
6739 |
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Author |
Bafekry, A.; Shahrokhi, M.; Shafique, A.; Jappor, H.R.; Shojaei, F.; Feghhi, S.A.H.; Ghergherehchi, M.; Gogova, D. |
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Title |
Two-dimensional carbon nitride C₆N nanosheet with egg-comb-like structure and electronic properties of a semimetal |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
Nanotechnology |
Abbreviated Journal |
Nanotechnology |
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| |
Volume |
32 |
Issue |
21 |
Pages |
215702 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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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. |
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Place of Publication |
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Editor |
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| |
Language |
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Wos |
000624531500001 |
Publication Date |
2020-12-18 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
0957-4484 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
3.44 |
Times cited |
|
Open Access |
OpenAccess |
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| |
Notes |
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Approved |
Most recent IF: 3.44 |
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| |
Call Number |
UA @ admin @ c:irua:176648 |
Serial |
6740 |
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| Permanent link to this record |
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Author |
Chen, X.; Li, L.; Peeters, F.M.; Sanyal, B. |
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Title |
Two-dimensional oxygen functionalized honeycomb and zigzag dumbbell silicene with robust Dirac cones |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
New Journal Of Physics |
Abbreviated Journal |
New J Phys |
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| |
Volume |
23 |
Issue |
2 |
Pages |
023007 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
Dumbbell-like structures are recently found to be energetically favored in group IV two-dimensional (2D) materials, exhibiting rich physics and many interesting properties. In this paper, using first-principles calculations, we have investigated the oxidized form of the hexagonal honeycomb (ODB-h) and zigzag dumbbell silicene (ODB-z). We confirm that both oxidization processes are energetically favorable, and their phonon spectra further demonstrate the dynamic stability. Contrary to the pristine dumbbell silicene structures (PDB-h and PDB-z silicene), these oxidized products ODB-h and ODB-z silicene are both semimetals with Dirac cones at the Fermi level. The Dirac cones of ODB-h and ODB-z silicene are at the K point and between Y and Gamma points respectively, possessing high Fermi velocities of 3.1 x 10(5) m s(-1) (ODB-h) and 2.9-3.4 x 10(5) m s(-1) (ODB-z). The origin of the Dirac cones is further explained by tight-binding models. The semimetallic properties of ODB-h and ODB-z are sensitive to compression due to the self-absorption effect, but quite robust against the tensile strain. These outstanding properties make oxidized dumbbell silicene a promising material for quantum computing and high-speed electronic devices. |
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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 |
000616114900001 |
Publication Date |
2021-01-14 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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| |
Series Volume |
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Series Issue |
|
Edition |
|
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| |
ISSN |
1367-2630 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
3.786 |
Times cited |
1 |
Open Access |
OpenAccess |
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| |
Notes |
|
Approved |
Most recent IF: 3.786 |
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| |
Call Number |
UA @ admin @ c:irua:176575 |
Serial |
6741 |
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| Permanent link to this record |
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Author |
Kovács, A.; Billen, P.; Cornet, I.; Wijnants, M.; Neyts, E.C. |
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Title |
Modeling the physicochemical properties of natural deep eutectic solvents : a review |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Chemsuschem |
Abbreviated Journal |
Chemsuschem |
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| |
Volume |
13 |
Issue |
15 |
Pages |
3789-3804 |
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| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Intelligence in PRocesses, Advanced Catalysts and Solvents (iPRACS); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Biochemical Wastewater Valorization & Engineering (BioWaVE) |
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| |
Abstract |
Natural deep eutectic solvents (NADES) are mixtures of naturally derived compounds with a significantly decreased melting point due to the specific interactions among the constituents. NADES have benign properties (low volatility, flammability, toxicity, cost) and tailorable physicochemical properties (by altering the type and molar ratio of constituents), hence they are often considered as a green alternative to common organic solvents. Modeling the relation between their composition and properties is crucial though, both for understanding and predicting their behavior. Several efforts were done to this end, yet this review aims at structuring the present knowledge as an outline for future research. First, we reviewed the key properties of NADES and relate them to their structure based on the available experimental data. Second, we reviewed available modeling methods applicable to NADES. At the molecular level, density functional theory and molecular dynamics allow interpreting density differences and vibrational spectra, and computation of interaction energies. Additionally, properties at the level of the bulk media can be explained and predicted by semi-empirical methods based on ab initio methods (COSMO-RS) and equation of state models (PC-SAFT). Finally, methods based on large datasets are discussed; models based on group contribution methods and machine learning. A combination of bulk media and dataset modeling allows qualitative prediction and interpretation of phase equilibria properties on the one hand, and quantitative prediction of melting point, density, viscosity, surface tension and refractive indices on the other hand. In our view, multiscale modeling, combining the molecular and macroscale methods, will strongly enhance the predictability of NADES properties and their interaction with solutes, yielding truly tailorable solvents to accommodate (bio)chemical reactions. |
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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 |
000541499100001 |
Publication Date |
2020-05-07 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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| |
Series Volume |
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Series Issue |
|
Edition |
|
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| |
ISSN |
1864-5631 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
8.4 |
Times cited |
|
Open Access |
|
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| |
Notes |
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Approved |
Most recent IF: 8.4; 2020 IF: 7.226 |
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| |
Call Number |
UA @ admin @ c:irua:168851 |
Serial |
6770 |
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| Permanent link to this record |
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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. |
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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 |
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| |
Volume |
46 |
Issue |
|
Pages |
101468 |
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| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Laboratory of adsorption and catalysis (LADCA); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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| |
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%). |
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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 |
000634280300004 |
Publication Date |
2021-02-15 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
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| |
ISSN |
2212-9820 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
4.292 |
Times cited |
|
Open Access |
OpenAccess |
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| |
Notes |
|
Approved |
Most recent IF: 4.292 |
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| |
Call Number |
UA @ admin @ c:irua:175958 |
Serial |
6773 |
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| Permanent link to this record |
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Author |
Vishwakarma, M.; Kumar, M.; Hendrickx, M.; Hadermann, J.; Singh, A.P.; Batra, Y.; Mehta, B.R. |
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Title |
Enhancing the hydrogen evolution properties of kesterite absorber by Si-doping in the surface of CZTS thin film |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
Advanced Materials Interfaces |
Abbreviated Journal |
Adv Mater Interfaces |
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Volume |
|
Issue |
|
Pages |
2002124 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
In this work, the effects of Si-doping in Cu2ZnSnS4 are examined computationally and experimentally. The density functional theory calculations show that an increasing concentration of Si (from x = 0 to x = 1) yields a band gap rise due to shifting of the conduction band minimum towards higher energy states in the Cu2Zn(Sn1-xSix)S-4. CZTSiS thin film prepared by co-sputtering process shows Cu2Zn(Sn1-xSix)S-4 (Si-rich) and Cu2ZnSnS4 (S-rich) kesterite phases on the surface and in the bulk of the sample, respectively. A significant change in surface electronic properties is observed in CZTSiS thin film. Si-doping in CZTS inverts the band bending at grain-boundaries from downward to upward and the Fermi level of CZTSiS shifts upward. Further, the coating of the CdS and ZnO layer improves the photocurrent to approximate to 5.57 mA cm(-2) at -0.41 V-RHE in the CZTSiS/CdS/ZnO sample, which is 2.39 times higher than that of pure CZTS. The flat band potential increases from CZTS approximate to 0.43 V-RHE to CZTSiS/CdS/ZnO approximate to 1.31 V-RHE indicating the faster carrier separation process at the electrode-electrolyte interface in the latter sample. CdS/ZnO layers over CZTSiS significantly reduce the charge transfer resistance at the semiconductor-electrolyte interface. |
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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 |
000635804900001 |
Publication Date |
2021-04-02 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2196-7350 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.279 |
Times cited |
|
Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 4.279 |
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Call Number |
UA @ admin @ c:irua:177688 |
Serial |
6780 |
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| Permanent link to this record |
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Author |
Akamine, H.; Mitsuhara, M.; Nishida, M.; Samaee, V.; Schryvers, D.; Tsukamoto, G.; Kunieda, T.; Fujii, H. |
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Title |
Precipitation behaviors in Ti-2.3 Wt Pct Cu alloy during isothermal and two-step aging |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
Metallurgical And Materials Transactions A-Physical Metallurgy And Materials Science |
Abbreviated Journal |
Metall Mater Trans A |
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Volume |
52 |
Issue |
|
Pages |
2760-2772 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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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 |
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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 |
000644823000001 |
Publication Date |
2021-04-27 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1073-5623 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
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Impact Factor |
1.874 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: 1.874 |
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Call Number |
UA @ admin @ c:irua:178222 |
Serial |
6786 |
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| Permanent link to this record |
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Author |
Fu, Y.; Ding, L.; Singleton, M.L.; Idrissi, H.; Hermans, S. |
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Title |
Synergistic effects altering reaction pathways : the case of glucose hydrogenation over Fe-Ni catalysts |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
Applied Catalysis B-Environmental |
Abbreviated Journal |
Appl Catal B-Environ |
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Volume |
288 |
Issue |
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Pages |
119997 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Carbon black (CB) supported Ni, Fe, or Fe-Ni alloy catalysts were synthesized by sol-gel to elucidate the reaction pathways over each catalyst, as well as synergistic effects in glucose to sorbitol hydrogenation. The bimetallic materials presented small and alloyed nanoparticles that were richer in reduced metallic sites at the surface than their monometallic counterparts. Glucose isomerization to fructose was favoured over Fe/CB, while glucose hydrogenation to sorbitol is the dominating pathway over Ni/CB catalyst. By contrast, sorbitol production was promoted and undesired isomerization was suppressed when Fe and Ni formed a nanoalloy. In addition, the alloy catalyst presented better stability than the corresponding monometallic catalyst. A comparison with a mechanical mixture of Fe/CB and Ni/CB monometallic catalysts demonstrated the synergy at the nanoscale in the alloy. By comparing different Fe:Ni ratios, the 1:1 formulation was identified as the best compromise to achieve a high activity while maintaining high sorbitol selectivity. |
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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 |
000632996500002 |
Publication Date |
2021-02-17 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0926-3373 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
9.446 |
Times cited |
|
Open Access |
Not_Open_Access |
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Notes |
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Approved |
Most recent IF: 9.446 |
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Call Number |
UA @ admin @ c:irua:177621 |
Serial |
6789 |
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| Permanent link to this record |
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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 |
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Title |
Topochemical deintercalation of Li from layered LiNiB : toward 2D MBene |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
Journal Of The American Chemical Society |
Abbreviated Journal |
J Am Chem Soc |
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Volume |
143 |
Issue |
11 |
Pages |
4213-4223 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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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). |
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Corporate Author |
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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 |
000634761500021 |
Publication Date |
2021-03-15 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0002-7863 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
13.858 |
Times cited |
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Open Access |
Not_Open_Access |
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Notes |
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Approved |
Most recent IF: 13.858 |
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Call Number |
UA @ admin @ c:irua:177697 |
Serial |
6790 |
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| Permanent link to this record |
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Author |
Skorikov, A.; Heyvaert, W.; Albrecht, W.; Pelt, D.M.; Bals, S. |
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Title |
EMAT Simulated 3D Nanoparticle Structures Dataset |
Type |
Dataset |
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Year |
2021 |
Publication |
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Abbreviated Journal |
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Volume |
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Issue |
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Pages |
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Keywords |
Dataset; Electron microscopy for materials research (EMAT) |
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Abstract |
This dataset contains 1000 simulated nanoparticle-like 3D structures and noisy EDX-like elemental maps based on them. These data are intended to be used for quantitative analysis of data processing methods in (EDX) tomography of nanoparticles and training the data-driven approaches for these tasks. The dataset is structured as follows: voxel_data/clean 3D voxel grid representation of the simulated nanoparticles. Voxel intensities are adjusted so that the total intensity equals 103. All 3D structures have unique identifiers in 0..999 range. The data derived from a 3D structure preserves this unique identifier. sinograms/clean Tilt series of projection images obtained from the corresponding 3D structures over an angular range of -75..75 degrees with a tilt step of 10 degrees to simulate a typical tilt series used in EDX tomography. Total intensity in each projection image equals 103. sinograms/noisy Tilt series of projection images corrupted with Poisson noise and an additional spatially uniform background noise. projections/clean Projection images extracted from the clean tilt series at 0 degrees tilt angle. projections/noisy Projection images extracted from the noisy tilt series at 0 degrees tilt angle. images/clean Visualizations of the clean projections as PNG images with the intensity range adjusted to 0..255 images/noisy Visualizations of the noisy projections as PNG images with the intensity range adjusted to 0..255 |
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Wos |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
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ISBN |
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Additional Links |
UA library record |
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Impact Factor |
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Times cited |
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Open Access |
Not_Open_Access |
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Notes |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:180615 |
Serial |
6838 |
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Author |
Zhang, Z.; Bourgeois, L.; Zhang, Y.; Rosalie, J.M.; Medhekar, N. |
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Title |
Advanced imaging and simulations of precipitate interfaces in aluminium alloys and their role in phase transformations |
Type |
P1 Proceeding |
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Year |
2020 |
Publication |
MATEC web of conferences
T2 – 17th International Conference on Aluminium Alloys (ICAA), October 26-29, 2020 |
Abbreviated Journal |
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Volume |
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Issue |
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Pages |
09003 |
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Keywords |
P1 Proceeding; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
Precipitation is accompanied by the formation and migration of heterophase interfaces. Using the combined approach of advanced imaging and atomistic simulations, we studied the precipitate-matrix interfaces in various aluminium alloy systems, aiming to resolve their detailed atomic structures and illuminate their role in phase transformations. |
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Corporate Author |
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Place of Publication |
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Wos |
000652552200053 |
Publication Date |
2020-11-05 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
326 |
Series Issue |
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Edition |
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ISSN |
2261-236x; 2274-7214 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
|
Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:179147 |
Serial |
6851 |
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| Permanent link to this record |
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Author |
Feng, H.L.; Kang, C.-J.; Manuel, P.; Orlandi, F.; Su, Y.; Chen, J.; Tsujimoto, Y.; Hadermann, J.; Kotliar, G.; Yamaura, K.; McCabe, E.E.; Greenblatt, M. |
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Title |
Antiferromagnetic order breaks inversion symmetry in a metallic double perovskite, Pb₂NiOsO₆ |
Type |
A1 Journal article |
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Year |
2021 |
Publication |
Chemistry Of Materials |
Abbreviated Journal |
Chem Mater |
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Volume |
33 |
Issue |
11 |
Pages |
4188-4195 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
A polycrystalline sample of Pb2NiOsO6 was synthesized under high-pressure (6 GPa) and high-temperature (1575 K) conditions. Pb2NiOsO6 crystallizes in a monoclinic double perovskite structure with a centrosymmetric space group P2(1)/n at room temperature. Pb2NiOsO6 is metallic down to 2 K and shows a single antiferromagnetic (AFM) transition at T-N = 58 K. Pb2NiOsO6 is a new example of a metallic and AFM oxide with three-dimensional connectivity. Neutron powder diffraction and first-principles calculation studies indicate that both Ni and Os moments are ordered below T-N and the AFM magnetic order breaks inversion symmetry. This loss of inversion symmetry driven by AFM order is unusual in metallic systems, and the 3d-Sd double-perovskite oxides represent a new class of noncentrosymmetric AFM metallic oxides. |
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Wos |
000661521800032 |
Publication Date |
2021-05-26 |
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ISSN |
0897-4756; 1520-5002 |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
9.466 |
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Open Access |
OpenAccess |
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Approved |
Most recent IF: 9.466 |
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Call Number |
UA @ admin @ c:irua:179679 |
Serial |
6854 |
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| Permanent link to this record |
