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Records |
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Author |
Liao, Z.L.; Green, R.J.; Gauquelin, N.; Gonnissen, J.; Van Aert, S.; Verbeeck, J.; et al. |
| |
Title |
Engineering properties by long range symmetry propagation initiated at perovskite heterostructure interface |
Type |
A1 Journal article |
| |
Year |
2016 |
Publication |
Advanced functional materials |
Abbreviated Journal |
Adv Funct Mater |
| |
Volume |
|
Issue |
|
Pages |
1-25 |
| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| |
Abstract |
In epitaxial thin film systems, the crystal structure and its symmetry deviate from the bulk counterpart due to various mechanisms such as epitaxial strain and interfacial structural coupling, which induce an accompanying change in their properties. In perovskite materials, the crystal symmetry can be described by rotations of 6-fold coordinated transition metal oxygen octahedra, which are found to be altered at interfaces. Here, we unravel how the local oxygen octahedral coupling (OOC) at perovskite heterostructural interfaces initiates a different symmetry in epitaxial films and provide design rules to induce various symmetries in thin films by careful selecting appropriate combinations of substrate/buffer/film. Very interestingly we discovered that these combinations lead to symmetry changes throughout the full thickness of the film. Our results provide a deep insight into understanding the origin of induced crystal symmetry in a perovskite heterostructure and an intelligent route to achieve unique functional properties. |
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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 |
Weinheim |
Editor |
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Language |
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Wos |
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Publication Date |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
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ISSN |
1616-301x |
ISBN |
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Additional Links |
UA library record |
| |
Impact Factor |
12.124 |
Times cited  |
|
Open Access |
|
| |
Notes |
|
Approved |
Most recent IF: 12.124 |
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Call Number |
UA @ lucian @ c:irua:134842 |
Serial |
4176 |
| Permanent link to this record |
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Author |
Janssens, K.; Vekemans, B.; Adams, F.; van Espen, P.; Mutsaers, P. |
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Title |
Accurate evaluation of \mu-PIXE and \mu-XRF spectral data through iterative least squares fitting |
Type |
A1 Journal article |
| |
Year |
1996 |
Publication |
Nuclear instruments and methods in physics research: B: beam interactions with materials and atoms
T2 – 7th International Conference on Particle Induced X-ray Emission and Its Analytical Applications, MAY 26-30, 1995, Abano Terme, Italy |
Abbreviated Journal |
7th International Conference on Particle Induced X-ray Emission and Its Analytical Applications, MAY |
| |
Volume |
109 |
Issue |
|
Pages |
179-185 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Chemometrics (Mitac 3) |
| |
Abstract |
The integration of the nonlinear least squares X-ray spectrum evaluation progam AXIL. into a mu-PIXE and a mu-XRF setup is discussed. The use of the software when procesing data sets derived from biological and geological samples is described. |
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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 |
A1996UV44400035 |
Publication Date |
2002-07-25 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
| |
ISSN |
0168-583x |
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 |
|
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Notes |
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Approved |
no |
| |
Call Number |
UA @ admin @ c:irua:95887 |
Serial |
5457 |
| Permanent link to this record |
| |
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| |
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Author |
Proost, K.; Janssens, K.; Wagner, B.; Bulska, E.; Schreiner, M. |
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Title |
Determination of localized Fe2+/Fe3+ ratios in inks of historic documents by means of \mu-XANES |
Type |
A1 Journal article |
| |
Year |
2004 |
Publication |
Nuclear instruments and methods in physics research: B: beam interactions with materials and atoms |
Abbreviated Journal |
Nucl Instrum Meth B |
| |
Volume |
213 |
Issue |
|
Pages |
723-728 |
| |
Keywords |
A1 Journal article; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Abstract |
An important part of the European cultural heritage is composed of hand-written documents. Many of these documents were drawn up with iron-gall ink. This type of ink present a serious conservation problem, as it slowly oxidizes ('burns') the paper it is written on, thereby gradually disintegrating the historic document. Acid hydrolysis of the cellulose and/or the oxidation of organic compounds promoted by radical intermediates that are formed due to the presence of Fe2+ ions are considered to be the cause of the disintegration. mu-XANES measurements were performed with a lateral resolution of 30-50 mum in order to determine the local Fe2+/Fe3+ ratio in 19th C. documents from the Austrian National Archives and fragments of 16th C documents from the Polish National Library. In the 19th C documents, no significant amount of Fe2+ was detected. On the other hand, in the 16th C fragments, significant amounts of Fe2+ and appreciable differences in distribution of Fe2+ and Fe3+ within individual letters/ink stains were observed. (C) 2003 Elsevier B.V. All rights reserved. |
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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 |
000187020700144 |
Publication Date |
2003-06-30 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
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Edition |
|
| |
ISSN |
0168-583x |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.109 |
Times cited |
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Open Access |
|
| |
Notes |
|
Approved |
Most recent IF: 1.109; 2004 IF: 0.997 |
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Call Number |
UA @ admin @ c:irua:45378 |
Serial |
5573 |
| Permanent link to this record |
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Author |
Rindby, A.; Engström, P.; Janssens, K.; Osán, J. |
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Title |
Micro-distribution of heavy elements in highly inhomogeneous particles generated from μ-beam XRF/XRD analysis |
Type |
A1 Journal article |
| |
Year |
1997 |
Publication |
Nuclear instruments and methods in physics research: B: beam interactions with materials and atoms |
Abbreviated Journal |
Nucl Instrum Meth B |
| |
Volume |
124 |
Issue |
|
Pages |
591-604 |
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Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
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Publication Date |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0168-583x |
ISBN |
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Additional Links |
UA library record |
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Impact Factor |
1.109 |
Times cited |
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Open Access |
|
| |
Notes |
|
Approved |
Most recent IF: 1.109; 1997 IF: 1.016 |
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Call Number |
UA @ admin @ c:irua:21715 |
Serial |
5712 |
| Permanent link to this record |
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Author |
Pouyet, E.; Cotte, M.; Fayard, B.; Salome, M.; Meirer, F.; Mehta, A.; Uffelman, E.S.; Hull, A.; Vanmeert, F.; Kieffer, J.; Burghammer, M.; Janssens, K.; Sette, F.; Mass, J. |
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Title |
2D X-ray and FTIR micro-analysis of the degradation of cadmium yellow pigment in paintings of Henri Matisse |
Type |
A1 Journal article |
| |
Year |
2015 |
Publication |
Applied physics A : materials science & processing |
Abbreviated Journal |
|
| |
Volume |
121 |
Issue |
3 |
Pages |
967-980 |
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Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Abstract |
The chemical and physical alterations of cadmium yellow (CdS) paints in Henri Matisse's The Joy of Life (1905-1906, The Barnes Foundation) have been recognized since 2006, when a survey by portable X-ray fluorescence identified this pigment in all altered regions of the monumental painting. This alteration is visible as fading, discoloration, chalking, flaking, and spalling of several regions of light to medium yellow paint. Since that time, synchrotron radiation-based techniques including elemental and spectroscopic imaging, as well as X-ray scattering have been employed to locate and identify the alteration products observed in this and related works by Henri Matisse. This information is necessary to formulate one or multiple mechanisms for degradation of Matisse's paints from this period, and thus ensure proper environmental conditions for the storage and the display of his works. This paper focuses on 2D full-field X-ray Near Edge Structure imaging, 2D micro-X-ray Diffraction, X-ray Fluorescence, and Fourier Transform Infra-red imaging of the altered paint layers to address one of the long-standing questions about cadmium yellow alteration-the roles of cadmium carbonates and cadmium sulphates found in the altered paint layers. These compounds have often been assumed to be photo-oxidation products, but could also be residual starting reagents from an indirect wet process synthesis of CdS. The data presented here allow identifying and mapping the location of cadmium carbonates, cadmium chlorides, cadmium oxalates, cadmium sulphates, and cadmium sulphides in thin sections of altered cadmium yellow paints from The Joy of Life and Matisse's Flower Piece (1906, The Barnes Foundation). Distribution of various cadmium compounds confirms that cadmium carbonates and sulphates are photo-degradation products in The Joy of Life, whereas in Flower Piece, cadmium carbonates appear to have been a [(partially) unreacted] starting reagent for the yellow paint, a role previously suggested in other altered yellow paints. |
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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 |
000364914100017 |
Publication Date |
2015-06-03 |
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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 |
0947-8396; 1432-0630 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
|
Times cited |
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Open Access |
|
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Notes |
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Approved |
no |
| |
Call Number |
UA @ admin @ c:irua:130290 |
Serial |
7382 |
| Permanent link to this record |
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Author |
Borah, R.; Verbruggen, S.W. |
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Title |
Coupled plasmon modes in 2D gold nanoparticle clusters and their effect on local temperature control |
Type |
A1 Journal article |
| |
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 |
50 |
Pages |
30594-30603 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
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Abstract |
Assemblies of closely separated gold nanoparticles exhibit a strong collective plasmonic response due to coupling of the plasmon modes of the individual nanostructures. In the context of self-assembly of nanoparticles, close-packed two-dimensional (2D) clusters of spherical nanoparticles present an important composite system that promises numerous applications. The present study probes the collective plasmonic characteristics and resulting photothermal behavior of close-packed 2D Au nanoparticle clusters to delineate the effects of the cluster size, interparticle distance, and particle size. Smaller nanoparticles (20 and 40 nm in diameter) that exhibit low individual scattering and high absorption were considered for their relevance to photothermal applications. In contrast to typical literature studies, the present study compares the optical response of clusters of different sizes ranging from a single nanoparticle up to large assemblies of 61 nanoparticles. Increasing the cluster size induces significant changes to the spectral position and optophysical characteristics. Based on the model outcome, an optimal cluster size for maximum absorption per nanoparticle is also determined for enhanced photothermal effects. The effect of the particle size and interparticle distance is investigated to elucidate the nature of interaction in terms of near-field and far-field coupling. The photothermal effect resulting from absorption is compared for different cluster sizes and interparticle distances considering a homogeneous water medium. A strong dependence of the steady-state temperature of the nanoparticles on the cluster size, particle position in the cluster, incident light polarization, and interparticle distance provides new physical insight into the local temperature control of plasmonic nanostructures. |
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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 |
000503919500061 |
Publication Date |
2019-11-20 |
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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 |
1932-7447; 1932-7455 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
4.536 |
Times cited |
|
Open Access |
|
| |
Notes |
|
Approved |
Most recent IF: 4.536 |
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Call Number |
UA @ admin @ c:irua:164530 |
Serial |
5938 |
| Permanent link to this record |
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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 |
| |
Year |
2020 |
Publication |
Construction And Building Materials |
Abbreviated Journal |
Constr Build Mater |
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Volume |
263 |
Issue |
|
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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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 |
000582567100093 |
Publication Date |
2020-10-13 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
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Edition |
|
| |
ISSN |
0950-0618 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
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 |
| Permanent link to this record |
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Author |
Rocha Segundo, I.; Landi Jr., S.; Margaritis, A.; Pipintakos, G.; Freitas, E.; Vuye, C.; Blom, J.; Tytgat, T.; Denys, S.; Carneiro, J. |
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Title |
Physicochemical and rheological properties of a transparent asphalt binder modified with nano-TiO₂ |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Nanomaterials |
Abbreviated Journal |
Nanomaterials-Basel |
| |
Volume |
10 |
Issue |
11 |
Pages |
2152 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL); Energy and Materials in Infrastructure and Buildings (EMIB) |
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Abstract |
Transparent binder is used to substitute conventional black asphalt binder and to provide light-colored pavements, whereas nano-TiO2 has the potential to promote photocatalytic and self-cleaning properties. Together, these materials provide multifunction effects and benefits when the pavement is submitted to high solar irradiation. This paper analyzes the physicochemical and rheological properties of a transparent binder modified with 0.5%, 3.0%, 6.0%, and 10.0% nano-TiO2 and compares it to the transparent base binder and conventional and polymer modified binders (PMB) without nano-TiO2. Their penetration, softening point, dynamic viscosity, master curve, black diagram, Linear Amplitude Sweep (LAS), Multiple Stress Creep Recovery (MSCR), and Fourier Transform Infrared Spectroscopy (FTIR) were obtained. The transparent binders (base and modified) seem to be workable considering their viscosity, and exhibited values between the conventional binder and PMB with respect to rutting resistance, penetration, and softening point. They showed similar behavior to the PMB, demonstrating signs of polymer modification. The addition of TiO2 seemed to reduce fatigue life, except for the 0.5% content. Nevertheless, its addition in high contents increased the rutting resistance. The TiO2 modification seems to have little effect on the chemical functional indices. The best percentage of TiO2 was 0.5%, with respect to fatigue, and 10.0% with respect to permanent deformation. |
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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 |
000593731700001 |
Publication Date |
2020-10-29 |
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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 |
2079-4991 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
5.3 |
Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: 5.3; 2020 IF: 3.553 |
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Call Number |
UA @ admin @ c:irua:172621 |
Serial |
6580 |
| Permanent link to this record |
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Author |
Chen, L.; Elibol, K.; Cai, H.; Jiang, C.; Shi, W.; Chen, C.; Wang, H.S.; Wang, X.; Mu, X.; Li, C.; Watanabe, K.; Taniguchi, T.; Guo, Y.; Meyer, J.C.; Wang, H. |
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Title |
Direct observation of layer-stacking and oriented wrinkles in multilayer hexagonal boron nitride |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
2d Materials |
Abbreviated Journal |
2D Mater |
| |
Volume |
8 |
Issue |
2 |
Pages |
024001 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Hexagonal boron nitride (h-BN) has long been recognized as an ideal substrate for electronic devices due to its dangling-bond-free surface, insulating nature and thermal/chemical stability. These properties of the h-BN multilayer are mainly determined by its lattice structure. Therefore, to analyse the lattice structure and orientation of h-BN crystals becomes important. Here, the stacking order and wrinkles of h-BN are investigated by transmission electron microscopy. It is experimentally confirmed that the layers in the h-BN flakes are arranged in the AA ' stacking. The wrinkles in a form of threefold network throughout the h-BN crystal are oriented along the armchair direction, and their formation mechanism was further explored by molecular dynamics simulations. Our findings provide a deep insight about the microstructure of h-BN and shed light on the structural design/electronic modulations of two-dimensional crystals. |
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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 |
000605937500001 |
Publication Date |
2020-12-16 |
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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 |
2053-1583 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
6.937 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
|
Approved |
Most recent IF: 6.937 |
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Call Number |
UA @ admin @ c:irua:174950 |
Serial |
6723 |
| Permanent link to this record |
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Author |
Kashiwar, A.; Hahn, H.; Kubel, C. |
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Title |
In situ TEM observation of cooperative grain rotations and the Bauschinger effect in nanocrystalline palladium |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
Nanomaterials |
Abbreviated Journal |
Nanomaterials-Basel |
| |
Volume |
11 |
Issue |
2 |
Pages |
432 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
We report on cooperative grain rotation accompanied by a strong Bauschinger effect in nanocrystalline (nc) palladium thin film. A thin film of nc Pd was subjected to cyclic loading-unloading using in situ TEM nanomechanics, and the evolving microstructural characteristics were investigated with ADF-STEM imaging and quantitative ACOM-STEM analysis. ADF-STEM imaging revealed a partially reversible rotation of nanosized grains with a strong out-of-plane component during cyclic loading-unloading experiments. Sets of neighboring grains were shown to rotate cooperatively, one after the other, with increasing/decreasing strain. ACOM-STEM in conjunction with these experiments provided information on the crystallographic orientation of the rotating grains at different strain levels. Local Nye tensor analysis showed significantly different geometrically necessary dislocation (GND) density evolution within grains in close proximity, confirming a locally heterogeneous deformation response. The GND density analysis revealed the formation of dislocation pile-ups at grain boundaries (GBs), indicating the generation of back stresses during unloading. A statistical analysis of the orientation changes of individual grains showed the rotation of most grains without global texture development, which fits to both dislocation- and GB sliding-based mechanisms. Overall, our quantitative in situ experimental approach explores the roles of these different deformation mechanisms operating in nanocrystalline metals during cyclic loading. |
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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 |
000622951500001 |
Publication Date |
2021-02-14 |
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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 |
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Edition |
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ISSN |
2079-4991 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
3.553 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
|
Approved |
Most recent IF: 3.553 |
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Call Number |
UA @ admin @ c:irua:176770 |
Serial |
6729 |
| Permanent link to this record |
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Author |
Li, C.-F.; Zhao, K.; Liao, X.; Hu, Z.-Y.; Zhang, L.; Zhao, Y.; Mu, S.; Li, Y.; Li, Y.; Van Tendeloo, G.; Sun, C. |
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Title |
Interface cation migration kinetics induced oxygen release heterogeneity in layered lithium cathodes |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
Energy Storage Materials |
Abbreviated Journal |
|
| |
Volume |
36 |
Issue |
|
Pages |
115-122 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
| |
Abstract |
The irreversible release of the lattice oxygen in layered cathodes is one of the major degradation mechanisms of lithium ion batteries, which accounts for a number of battery failures including the voltage/capacity fade, loss of cation ions and detachment of the primary particles, etc. Oxygen release is generally attributed to the stepwise thermodynamic controlled phase transitions from the layered to spinel and rock salt phases. Here, we report a strong kinetic effect from the mobility of cation ions, whose migration barrier can be significantly modulated by the phase epitaxy at the degrading interface. It ends up with a clear oxygen release heterogeneity and completely different reaction pathways between the thin and thick areas, as well as the interparticle valence boundaries, both of which widely exist in the mainstream cathode design with the secondary agglomerates. This work unveils the origin of the heterogenous oxygen release in the layered cathodes. It also sheds light on the rational design of cathode materials with enhanced oxygen stability by suppressing the cation migration. |
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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 |
000620584300009 |
Publication Date |
2020-12-24 |
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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 |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
|
Times cited |
|
Open Access |
OpenAccess |
| |
Notes |
|
Approved |
Most recent IF: NA |
| |
Call Number |
UA @ admin @ c:irua:176654 |
Serial |
6730 |
| Permanent link to this record |
| |
|
| |
|
Author |
Vishwakarma, M.; Kumar, M.; Hendrickx, M.; Hadermann, J.; Singh, A.P.; Batra, Y.; Mehta, B.R. |
| |
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 |
| |
Volume |
|
Issue |
|
Pages |
2002124 |
| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| |
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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Address |
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Corporate Author |
|
Thesis |
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| |
Publisher |
|
Place of Publication |
|
Editor |
|
| |
Language |
|
Wos |
000635804900001 |
Publication Date |
2021-04-02 |
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
| |
ISSN |
2196-7350 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
4.279 |
Times cited |
|
Open Access |
OpenAccess |
| |
Notes |
|
Approved |
Most recent IF: 4.279 |
| |
Call Number |
UA @ admin @ c:irua:177688 |
Serial |
6780 |
| Permanent link to this record |
| |
|
| |
|
Author |
Akamine, H.; Mitsuhara, M.; Nishida, M.; Samaee, V.; Schryvers, D.; Tsukamoto, G.; Kunieda, T.; Fujii, H. |
| |
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 |
| |
Volume |
52 |
Issue |
|
Pages |
2760-2772 |
| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
| |
Abstract |
Time evolution of precipitates related to age-hardening in Ti-2.3 wt pct Cu alloys was investigated by electron microscopy. In isothermal aging at 723 K, the hardness increases continuously owing to precipitation strengthening, whereas in two-step aging where the aging temperature is switched from 673 K to 873 K after 100 hours, the hardness is found to drastically drop after the aging temperature switches. In isothermal aging, metastable and stable precipitates are independently nucleated, whereas characteristic V-shaped clusters of precipitates are observed during the two-step aging. It is revealed by atomic-scale observations that the V-shaped clusters are composed of metastable and stable precipitates and each type of precipitate has a different orientation relationship with the alpha phase: (10 (3) over bar)//(0001)(alpha) and [0 (1) over bar0]//respectively. The drop in hardness during two-step aging can be explained by a synergistic effect of decreased precipitation strengthening and solid solution strengthening. (C) The Minerals, Metals & Materials Society and ASM International 2021 |
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Address |
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Corporate Author |
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Thesis |
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| |
Publisher |
|
Place of Publication |
|
Editor |
|
| |
Language |
|
Wos |
000644823000001 |
Publication Date |
2021-04-27 |
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
| |
ISSN |
1073-5623 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
| |
Impact Factor |
1.874 |
Times cited |
|
Open Access |
OpenAccess |
| |
Notes |
|
Approved |
Most recent IF: 1.874 |
| |
Call Number |
UA @ admin @ c:irua:178222 |
Serial |
6786 |
| Permanent link to this record |
| |
|
| |
|
Author |
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 |
| |
Year |
2021 |
Publication |
Chemistry Of Materials |
Abbreviated Journal |
Chem Mater |
| |
Volume |
33 |
Issue |
11 |
Pages |
4188-4195 |
| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| |
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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Address |
|
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Corporate Author |
|
Thesis |
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
| |
Language |
|
Wos |
000661521800032 |
Publication Date |
2021-05-26 |
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
| |
ISSN |
0897-4756; 1520-5002 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
9.466 |
Times cited |
|
Open Access |
OpenAccess |
| |
Notes |
|
Approved |
Most recent IF: 9.466 |
| |
Call Number |
UA @ admin @ c:irua:179679 |
Serial |
6854 |
| Permanent link to this record |
| |
|
| |
|
Author |
Peng, X.; Peng, H.; Zhao, K.; Zhang, Y.; Xia, F.; Lyu, J.; Van Tendeloo, G.; Sun, C.; Wu, J. |
| |
Title |
Direct visualization of atomic-scale heterogeneous structure dynamics in MnO₂ nanowires |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
Acs Applied Materials & Interfaces |
Abbreviated Journal |
Acs Appl Mater Inter |
| |
Volume |
13 |
Issue |
28 |
Pages |
33644-33651 |
| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
| |
Abstract |
Manganese oxides are attracting great interest owing to their rich polymorphism and multiple valent states, which give rise to a wide range of applications in catalysis, capacitors, ion batteries, and so forth. Most of their functionalities are connected to transitions among the various polymorphisms and Mn valences. However, their atomic-scale dynamics is still a great challenge. Herein, we discovered a strong heterogeneity in the crystalline structure and defects, as well as in the Mn valence state. The transitions are studied by in situ transmission electron microscopy (TEM), and they involve a complex ordering of [MnO6] octahedra as the basic building tunnels. MnO2 nanowires synthesized using solution-based hydrothermal methods usually exhibit a large number of multiple polymorphism impurities with different tunnel sizes. Upon heating, MnO2 nanowires undergo a series of stoichiometric polymorphism changes, followed by oxygen release toward an oxygen-deficient spinel and rock-salt phase. The impurity polymorphism exhibits an abnormally high stability with interesting small-large-small tunnel size transition, which is attributed to a preferential stabilizer (K+) concentration, as well as a strong competition of kinetics and thermodynamics. Our results unveil the complicated intergrowth of polymorphism impurities in MnO2, which provide insights into the heterogeneous kinetics, thermodynamics, and transport properties of the tunnel-based building blocks. |
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Address |
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Corporate Author |
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Thesis |
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| |
Publisher |
|
Place of Publication |
|
Editor |
|
| |
Language |
|
Wos |
000677540900101 |
Publication Date |
2021-07-08 |
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
| |
ISSN |
1944-8244 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
7.504 |
Times cited |
|
Open Access |
Not_Open_Access |
| |
Notes |
|
Approved |
Most recent IF: 7.504 |
| |
Call Number |
UA @ admin @ c:irua:180450 |
Serial |
6861 |
| Permanent link to this record |
| |
|
| |
|
Author |
Liang, Q.; Yang, D.; Xia, F.; Bai, H.; Peng, H.; Yu, R.; Yan, Y.; He, D.; Cao, S.; Van Tendeloo, G.; Li, G.; Zhang, Q.; Tang, X.; Wu, J. |
| |
Title |
Phase-transformation-induced giant deformation in thermoelectric Ag₂Se semiconductor |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
Advanced Functional Materials |
Abbreviated Journal |
Adv Funct Mater |
| |
Volume |
|
Issue |
|
Pages |
2106938 |
| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
| |
Abstract |
In most semiconducting metal chalcogenides, a large deformation is usually accompanied by a phase transformation, while the deformation mechanism remains largely unexplored. Herein, a phase-transformation-induced deformation in Ag2Se is investigated by in situ transmission electron microscopy, and a new ordered high-temperature phase (named as alpha '-Ag2Se) is identified. The Se-Se bonds are folded when the Ag+-ion vacancies are ordered and become stretched when these vacancies are disordered. Such a stretch/fold of the Se-Se bonds enables a fast and large deformation occurring during the phase transition. Meanwhile, the different Se-Se bonding states in alpha-, alpha '-, beta-Ag2Se phases lead to the formation of a large number of nanoslabs and the high concentration of dislocations at the interface, which flexibly accommodate the strain caused by the phase transformation. This study reveals the atomic mechanism of the deformation in Ag2Se inorganic semiconductors during the phase transition, which also provides inspiration for understanding the phase transition process in other functional materials. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
|
Editor |
|
| |
Language |
|
Wos |
000695142800001 |
Publication Date |
2021-09-13 |
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
| |
ISSN |
1616-301x |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
12.124 |
Times cited |
|
Open Access |
Not_Open_Access |
| |
Notes |
|
Approved |
Most recent IF: 12.124 |
| |
Call Number |
UA @ admin @ c:irua:181527 |
Serial |
6879 |
| Permanent link to this record |
| |
|
| |
|
Author |
Meng, X.; Chen, S.; Peng, H.; Bai, H.; Zhang, S.; Su, X.; Tan, G.; Van Tendeloo, G.; Sun, Z.; Zhang, Q.; Tang, X.; Wu, J. |
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Title |
Ferroelectric engineering : enhanced thermoelectric performance by local structural heterogeneity |
Type |
A1 Journal article |
| |
Year |
2022 |
Publication |
Science China : materials |
Abbreviated Journal |
Sci China Mater |
| |
Volume |
|
Issue |
|
Pages |
|
| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| |
Abstract |
Although traditional ferroelectric materials are usually dielectric and nonconductive, GeTe is a typical ferroelectric semiconductor, possessing both ferroelectric and semiconducting properties. GeTe is also a widely studied thermoelectric material, whose performance has been optimized by doping with various elements. However, the impact of the ferroelectric domains on the thermoelectric properties remains unclear due to the difficulty to directly observe the ferroelectric domains and their evolutions under actual working conditions where the material is exposed to high temperatures and electric currents. Herein, based on in-situ investigations of the ferroelectric domains and domain walls in both pure and Sb-doped GeTe crystals, we have been able to analyze the dynamic evolution of the ferroelectric domains and domain walls, exposed to an electric field and temperature. Local structural heterogeneities and nano-sized ferroelectric domains are generated due to the interplay of the Sb3+ dopant and the Ge-vacancies, leading to the increased number of charged domain walls and a much improved thermoelectric performance. This work reveals the fundamental mechanism of ferroelectric thermoelectrics and provides insights into the decoupling of previously interdependent properties such as thermo-power and electrical conductivity. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
|
Editor |
|
| |
Language |
|
Wos |
000749973500001 |
Publication Date |
2022-02-02 |
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
| |
ISSN |
2095-8226; 2199-4501 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
8.1 |
Times cited |
|
Open Access |
Not_Open_Access |
| |
Notes |
|
Approved |
Most recent IF: 8.1 |
| |
Call Number |
UA @ admin @ c:irua:186429 |
Serial |
6959 |
| Permanent link to this record |
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Author |
Lu, W.; Cui, W.; Zhao, W.; Lin, W.; Liu, C.; Van Tendeloo, G.; Sang, X.; Zhao, W.; Zhang, Q. |
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Title |
In situ atomistic insight into magnetic metal diffusion across Bi0.5Sb1.5Te3 quintuple layers |
Type |
A1 Journal article |
| |
Year |
2022 |
Publication |
Advanced Materials Interfaces |
Abbreviated Journal |
Adv Mater Interfaces |
| |
Volume |
|
Issue |
|
Pages |
2102161 |
| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| |
Abstract |
Diffusion and occupancy of magnetic atoms in van der Waals (VDW) layered materials have significant impact on applications such as energy storage, thermoelectrics, catalysis, and topological phenomena. However, due to the weak VDW bonding, most research focus on in-plane diffusion within the VDW gap, while out-of-plane diffusion has rarely been reported. Here, to investigate out-of-plane diffusion in VDW-layered Bi2Te3-based alloys, a Ni/Bi0.5Sb1.5Te3 heterointerface is synthesized by depositing magnetic Ni metal on a mechanically exfoliated Bi0.5Sb1.5Te3 (0001) substrate. Diffusion of Ni atoms across the Bi0.5Sb1.5Te3 quintuple layers is directly observed at elevated temperatures using spherical-aberration-corrected scanning transmission electron microscopy (STEM). Density functional theory calculations demonstrate that the diffusion energy barrier of Ni atoms is only 0.31-0.45 eV when they diffuse through Te-3(Bi, Sb)(3) octahedron chains. Atomic-resolution in situ STEM reveals that the distortion of the Te-3(Bi, Sb)(3) octahedron, induced by the Ni occupancy, drives the formation of coherent NiM (M = Bi, Sb, Te) at the heterointerfaces. This work can lead to new strategies to design novel thermoelectric and topological materials by introducing magnetic dopants to VDW-layered materials. |
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Address |
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Corporate Author |
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Thesis |
|
| |
Publisher |
|
Place of Publication |
|
Editor |
|
| |
Language |
|
Wos |
000751742300001 |
Publication Date |
2022-02-07 |
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
| |
ISSN |
2196-7350 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
5.4 |
Times cited |
|
Open Access |
Not_Open_Access |
| |
Notes |
|
Approved |
Most recent IF: 5.4 |
| |
Call Number |
UA @ admin @ c:irua:186421 |
Serial |
6960 |
| Permanent link to this record |
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| |
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Author |
Missen, O.P.; Mills, S.J.; Canossa, S.; Hadermann, J.; Nenert, G.; Weil, M.; Libowitzky, E.; Housley, R.M.; Artner, W.; Kampf, A.R.; Rumsey, M.S.; Spratt, J.; Momma, K.; Dunstan, M.A. |
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Title |
Polytypism in mcalpineite : a study of natural and synthetic Cu₃TeO₆ |
Type |
A1 Journal article |
| |
Year |
2022 |
Publication |
Acta Crystallographica. Section B: Structural Science, Crystal Engineering and Materials (Online) |
Abbreviated Journal |
Acta Crystallogr B |
| |
Volume |
78 |
Issue |
1 |
Pages |
|
| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| |
Abstract |
Synthetic and naturally occurring forms of tricopper orthotellurate, (Cu3TeO6)-Te-II-O-IV (the mineral mcalpineite) have been investigated by 3D electron diffraction (3D ED), X-ray powder diffraction (XRPD), Raman and infrared (IR) spectroscopic measurements. As a result of the diffraction analyses, (Cu3TeO6)-Te-II-O-IV is shown to occur in two polytypes. The higher-symmetric (Cu3TeO6)-Te-II-O-IV-1C polytype is cubic, space group 1a (3) over bar, with a = 9.537 (1) angstrom and V = 867.4 (3) angstrom(3) as reported in previous studies. The 1C polytype is a well characterized structure consisting of alternating layers of (CuO6)-O-II octahedra and both (CuO6)-O-II and (TeO6)-O-VI octahedra in a patchwork arrangement. The structure of the lower-symmetric orthorhombic (Cu3TeO6)-Te-II-O-IV-2O polytype was determined for the first time in this study by 3D ED and verified by Rietveld refinement. The 2O polytype crystallizes in space group Pcca, with a = 9.745 (3) angstrom, b = 9.749 (2) angstrom, c = 9.771 (2) angstrom and V = 928.3 (4) angstrom(3) . High-precision XRPD data were also collected on (Cu3TeO6)-Te-II-O-IV-2O to verify the lower-symmetric structure by performing a Rietveld refinement. The resultant structure is identical to that determined by 3D ED, with unit-cell parameters a = 9.56157 (19) angstrom, b = 9.55853 (11) angstrom, c = 9.62891 (15) angstrom and V = 880.03 (2) angstrom(3) . The lower symmetry of the 2O polytype is a consequence of a different cation ordering arrangement, which involves the movement of every second (CuO6)-O-II and (TeO6)-O-VI octahedral layer by (1/4, 1/4, 0), leading to an offset of (TeO6)-O-VI and (CuO6)-O-II octahedra in every second layer giving an ABAB* stacking arrangement. Syntheses of (Cu3TeO6)-Te-II-O-IV showed that low-temperature (473 K) hydrothermal conditions generally produce the 2O polytype. XRPD measurements in combination with Raman spectroscopic analysis showed that most natural mcalpineite is the orthorhombic 2O polytype. Both XRPD and Raman spectroscopy measurements may be used to differentiate between the two polytypes of (Cu3TeO6)-Te-II-O-IV. In Raman spectroscopy, (Cu3TeO6)-Te-II-O-IV-1C has a single strong band around 730 cm(-1), whereas (Cu3TeO6)-Te-II-O-IV-2O shows a broad double maximum with bands centred around 692 and 742 cm(-1). |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
|
Editor |
|
| |
Language |
|
Wos |
000752899700003 |
Publication Date |
2022-01-18 |
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
| |
ISSN |
2052-5206 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
1.9 |
Times cited |
|
Open Access |
OpenAccess |
| |
Notes |
|
Approved |
Most recent IF: 1.9 |
| |
Call Number |
UA @ admin @ c:irua:186529 |
Serial |
6962 |
| Permanent link to this record |
| |
|
| |
|
Author |
Reyntjens, P.D.; Tiwari, S.; van de Put, M.L.; Sorée, B.; Vandenberghe, W.G. |
| |
Title |
Ab-initio study of magnetically intercalated platinum diselenide : the impact of platinum vacancies |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
Materials |
Abbreviated Journal |
Materials |
| |
Volume |
14 |
Issue |
15 |
Pages |
4167 |
| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
| |
Abstract |
We study the magnetic properties of platinum diselenide (PtSe2) intercalated with Ti, V, Cr, and Mn, using first-principle density functional theory (DFT) calculations and Monte Carlo (MC) simulations. First, we present the equilibrium position of intercalants in PtSe2 obtained from the DFT calculations. Next, we present the magnetic groundstates for each of the intercalants in PtSe2 along with their critical temperature. We show that Ti intercalants result in an in-plane AFM and out-of-plane FM groundstate, whereas Mn intercalant results in in-plane FM and out-of-plane AFM. V intercalants result in an FM groundstate both in the in-plane and the out-of-plane direction, whereas Cr results in an AFM groundstate both in the in-plane and the out-of-plane direction. We find a critical temperature of <0.01 K, 111 K, 133 K, and 68 K for Ti, V, Cr, and Mn intercalants at a 7.5% intercalation, respectively. In the presence of Pt vacancies, we obtain critical temperatures of 63 K, 32 K, 221 K, and 45 K for Ti, V, Cr, and Mn-intercalated PtSe2, respectively. We show that Pt vacancies can change the magnetic groundstate as well as the critical temperature of intercalated PtSe2, suggesting that the magnetic groundstate in intercalated PtSe2 can be controlled via defect engineering. |
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Address |
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Corporate Author |
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Thesis |
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| |
Publisher |
|
Place of Publication |
|
Editor |
|
| |
Language |
|
Wos |
000682047700001 |
Publication Date |
2021-07-27 |
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
| |
ISSN |
1996-1944 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
2.654 |
Times cited |
|
Open Access |
OpenAccess |
| |
Notes |
|
Approved |
Most recent IF: 2.654 |
| |
Call Number |
UA @ admin @ c:irua:180540 |
Serial |
6966 |
| Permanent link to this record |
| |
|
| |
|
Author |
Tiwari, S.; Van de Put, M.L.; Sorée, B.; Vandenberghe, W.G. |
| |
Title |
Magnetic order and critical temperature of substitutionally doped transition metal dichalcogenide monolayers |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
npj 2D Materials and Applications |
Abbreviated Journal |
|
| |
Volume |
5 |
Issue |
1 |
Pages |
54 |
| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
| |
Abstract |
Using first-principles calculations, we investigate the magnetic order in two-dimensional (2D) transition-metal-dichalcogenide (TMD) monolayers: MoS2, MoSe2, MoTe2, WSe2, and WS2 substitutionally doped with period four transition-metals (Ti, V, Cr, Mn, Fe, Co, Ni). We uncover five distinct magnetically ordered states among the 35 distinct TMD-dopant pairs: the non-magnetic (NM), the ferromagnetic with out-of-plane spin polarization (Z FM), the out-of-plane polarized clustered FMs (clustered Z FM), the in-plane polarized FMs (X-Y FM), and the anti-ferromagnetic (AFM) state. Ni and Ti dopants result in an NM state for all considered TMDs, while Cr dopants result in an anti-ferromagnetically ordered state for all the TMDs. Most remarkably, we find that Fe, Mn, Co, and V result in an FM ordered state for all the TMDs, except for MoTe2. Finally, we show that V-doped MoSe2 and WSe2, and Mn-doped MoS2, are the most suitable candidates for realizing a room-temperature FM at a 16-18% atomic substitution. |
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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 |
|
| |
Language |
|
Wos |
000650635200004 |
Publication Date |
2021-05-14 |
| |
Series Editor |
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Series Title |
|
Abbreviated Series Title |
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
| |
ISSN |
2397-7132 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
|
Times cited |
|
Open Access |
OpenAccess |
| |
Notes |
|
Approved |
Most recent IF: NA |
| |
Call Number |
UA @ admin @ c:irua:179063 |
Serial |
7001 |
| Permanent link to this record |
| |
|
| |
|
Author |
Juneja, R.; Thebaud, S.; Pandey, T.; Polanco, C.A.; Moseley, D.H.; Manley, M.E.; Cheng, Y.Q.; Winn, B.; Abernathy, D.L.; Hermann, R.P.; Lindsay, L. |
| |
Title |
Quasiparticle twist dynamics in non-symmorphic materials |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
Materials Today Physics |
Abbreviated Journal |
|
| |
Volume |
21 |
Issue |
|
Pages |
100548 |
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| |
Abstract |
Quasiparticle physics underlies our understanding of the microscopic dynamical behaviors of materials that govern a vast array of properties, including structural stability, excited states and interactions, dynamical structure factors, and electron and phonon conductivities. Thus, understanding band structures and quasiparticle interactions is foundational to the study of condensed matter. Here we advance a 'twist' dynamical description of quasiparticles (including phonons and Bloch electrons) in nonsymmorphic chiral and achiral materials. Such materials often have structural complexity, strong thermal resistance, and efficient thermoelectric performance for waste heat capture and clean refrigeration technologies. The twist dynamics presented here provides a novel perspective of quasiparticle behaviors in such complex materials, in particular highlighting how non-symmorphic symmetries determine band crossings and anti-crossings, topological behaviors, quasiparticle interactions that govern transport, and observables in scattering experiments. We provide specific context via neutron scattering measurements and first-principles calculations of phonons and electrons in chiral tellurium dioxide. Building twist symmetries into the quasiparticle dynamics of non-symmorphic materials offers intuition into quasi particle behaviors, materials properties, and guides improved experimental designs to probe them. More specifically, insights into the phonon and electron quasiparticle physics presented here will enable materials design strategies to control interactions and transport for enhanced thermoelectric and thermal management applications. (C) 2021 Published by Elsevier Ltd. |
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Address |
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Corporate Author |
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Thesis |
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| |
Publisher |
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Place of Publication |
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Editor |
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| |
Language |
|
Wos |
000708226400009 |
Publication Date |
2021-09-30 |
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Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
| |
ISSN |
2542-5293 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
|
Times cited |
|
Open Access |
OpenAccess |
| |
Notes |
|
Approved |
Most recent IF: NA |
| |
Call Number |
UA @ admin @ c:irua:184040 |
Serial |
7016 |
| Permanent link to this record |
| |
|
| |
|
Author |
Hoat, D.M.; Nguyen, D.K.; Bafekry, A.; Van On, V.; Ul Haq, B.; Rivas-Silva, J.F.; Cocoletzi, G.H. |
| |
Title |
Strain-driven modulation of the electronic, optical and thermoelectric properties of beta-antimonene monolayer : a hybrid functional study |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
Materials Science In Semiconductor Processing |
Abbreviated Journal |
Mat Sci Semicon Proc |
| |
Volume |
131 |
Issue |
|
Pages |
105878 |
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| |
Abstract |
Electronic, optical, and thermoelectric properties of the beta-antimonene (beta-Sb) monolayer under the external biaxial strain effects are fully investigated through the first-principles calculations. The studied two-dimensional (2D) system is dynamically and structurally stable as examined via phonon spectrum and cohesive energy. At equilibrium, the beta-Sb single layer exhibits an indirect band gap of 1.310 and 1.786 eV as predicted by the PBE and HSE06 functionals, respectively. Applying external strain may induce the indirect-direct gap transition and significant variation of the energy gap. The calculated optical spectra indicate the enhancement of the optical absorption in a wide energy range from infrared to ultraviolet as induced by the applied strain. In the visible and ultraviolet regime, the absorption coefficient can reach values as large as 82.700 (10(4)/cm) and 91.458 (10(4)/cm). Results suggest that the thermoelectric performance may be improved considerably by applying proper external strain with the figure of merit reaching a value of 0.665. Our work demonstrates that the external biaxial strains may be an effective method to make the beta-Sb monolayer prospective 2D material for optoelectronic and thermoelectric applications. |
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Address |
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Corporate Author |
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Thesis |
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| |
Publisher |
|
Place of Publication |
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Editor |
|
| |
Language |
|
Wos |
000663422800002 |
Publication Date |
2021-04-23 |
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
| |
ISSN |
1369-8001 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
2.359 |
Times cited |
|
Open Access |
Not_Open_Access |
| |
Notes |
|
Approved |
Most recent IF: 2.359 |
| |
Call Number |
UA @ admin @ c:irua:179565 |
Serial |
7021 |
| Permanent link to this record |
| |
|
| |
|
Author |
Shi, W.; Pandey, T.; Lindsay, L.; Woods, L.M. |
| |
Title |
Vibrational properties and thermal transport in quaternary chalcogenides : the case of Te-based compositions |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
Physical review materials |
Abbreviated Journal |
|
| |
Volume |
5 |
Issue |
4 |
Pages |
045401 |
| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| |
Abstract |
Vibrational thermal properties of CuZn2InTe4, AgZn2InTe4, and Cu2CdSnTe4, derived from binary II-VI zinc-blendes, are reported based on first-principles calculations. While the chalcogenide atoms in these materials have the same lattice positions, the cation atom arrangements vary, resulting in different crystal symmetries and subsequent properties. The compositional differences have important effects on the vibrational thermal characteristics of the studied materials, which demonstrate that low-frequency optical phonons hybridize with acoustic phonons and lead to enhanced phonon-phonon scattering and low lattice thermal conductivities. The phonon density of states, mode Gruneisen parameters, and phonon scattering rates are also calculated, enabling deeper insight into the microscopic thermal conduction processes in these materials. Compositional variations drive differences among the three materials considered here; nonetheless, their structural similarities and generally low thermal conductivities (0.5-4 W/mK at room temperature) suggest that other similar II-VI zinc-blende derived materials will also exhibit similarly low values, as also corroborated by experimental data. This, combined with the versatility in designing a variety of motifs on the overall structure, makes quaternary chalcogenides interesting for thermal management and energy conversion applications that require low thermal conductivity. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
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Editor |
|
| |
Language |
|
Wos |
000655931400005 |
Publication Date |
2021-04-01 |
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
| |
ISSN |
2475-9953 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
|
Times cited |
|
Open Access |
Not_Open_Access |
| |
Notes |
|
Approved |
Most recent IF: NA |
| |
Call Number |
UA @ admin @ c:irua:179140 |
Serial |
7045 |
| Permanent link to this record |
| |
|
| |
|
Author |
Charalampopoulou, E.; Lambrinou, K.; Van der Donck, T.; Paladino, B.; Di Fonzo, F.; Azina, C.; Eklund, P.; Mraz, S.; Schneider, J.M.; Schryvers, D.; Delville, R. |
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Title |
Early stages of dissolution corrosion in 316L and DIN 1.4970 austenitic stainless steels with and without anticorrosion coatings in static liquid lead-bismuth eutectic (LBE) at 500 degrees C |
Type |
A1 Journal article |
| |
Year |
2021 |
Publication |
Materials Characterization |
Abbreviated Journal |
Mater Charact |
| |
Volume |
178 |
Issue |
|
Pages |
111234 |
| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
| |
Abstract |
This work addresses the early stages (<= 1000 h) of the dissolution corrosion behavior of 316L and DIN 1.4970 austenitic stainless steels in contact with oxygen-poor (C-O < 10(-8) mass%), static liquid lead-bismuth eutectic (LBE) at 500 degrees C for 600-1000 h. The objective of this study was to determine the relative early-stage resistance of the uncoated steels to dissolution corrosion and to assess the protectiveness of select candidate coatings (Cr2AlC, Al2O3, V2AlxCy). The simultaneous exposure of steels with intended differences in microstructure and thermomechanical state showed the effects of steel grain size, density of annealing/deformation twins, and secondary precipitates on the steel dissolution corrosion behavior. The findings of this study provide recommendations on steel manufacturing with the aim of using the steels to construct Gen-IV lead-cooled fast reactors. |
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Address |
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Corporate Author |
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Thesis |
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| |
Publisher |
|
Place of Publication |
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Editor |
|
| |
Language |
|
Wos |
000752582700001 |
Publication Date |
2021-06-01 |
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
| |
ISSN |
1044-5803 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
2.714 |
Times cited |
|
Open Access |
OpenAccess |
| |
Notes |
|
Approved |
Most recent IF: 2.714 |
| |
Call Number |
UA @ admin @ c:irua:186509 |
Serial |
7061 |
| Permanent link to this record |
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| |
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Author |
Idrissi, H.; Carrez, P.; Cordier, P. |
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Title |
On amorphization as a deformation mechanism under high stresses |
Type |
A1 Journal article |
| |
Year |
2022 |
Publication |
Current opinion in solid state and materials science |
Abbreviated Journal |
Curr Opin Solid St M |
| |
Volume |
26 |
Issue |
1 |
Pages |
100976-17 |
| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| |
Abstract |
In this paper we review the work related to amorphization under mechanical stress. Beyond pressure, we highlight the role of deviatoric or shear stresses. We show that the most recent works make amorphization appear as a deformation mechanism in its own right, in particular under extreme conditions (shocks, deformations under high stresses, high strain-rates). |
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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 |
000779433300002 |
Publication Date |
2022-01-13 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
| |
ISSN |
1359-0286 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
11 |
Times cited |
|
Open Access |
OpenAccess |
| |
Notes |
|
Approved |
Most recent IF: 11 |
| |
Call Number |
UA @ admin @ c:irua:188014 |
Serial |
7064 |
| Permanent link to this record |
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| |
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Author |
Sun, C.; Street, M.; Zhang, C.; Van Tendeloo, G.; Zhao, W.; Zhang, Q. |
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Title |
Boron structure evolution in magnetic Cr₂O₃ thin films |
Type |
A1 Journal article |
| |
Year |
2022 |
Publication |
Materials Today Physics |
Abbreviated Journal |
|
| |
Volume |
27 |
Issue |
|
Pages |
100753-100757 |
| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| |
Abstract |
B substituting O in antiferromagnetic Cr2O3 is known to increase the Ne ' el temperature, whereas the actual B dopant site and the corresponding functionality remains unclear due to the complicated local structure. Herein, A combination of electron energy loss spectroscopy and first-principles calculations were used to unveil B local structures in B doped Cr2O3 thin films. B was found to form either magnetic active BCr4 tetrahedra or various inactive BO3 triangles in the Cr2O3 lattice, with a* and z* bonds exhibiting unique spectral features. Identification of BO3 triangles was achieved by changing the electron momentum transfer to manipulate the differential cross section for the 1s-z* and 1s-a* transitions. Modeling the experimental spectra as a linear combination of simulated B K edges reproduces the experimental z* / a* ratios for 15-42% of the B occupying the active BCr4 structure. This result is further supported by first-principles based thermodynamic calculations. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
|
Wos |
000827323200003 |
Publication Date |
2022-06-09 |
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Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
| |
ISSN |
2542-5293 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
| |
Impact Factor |
11.5 |
Times cited |
|
Open Access |
OpenAccess |
| |
Notes |
|
Approved |
Most recent IF: 11.5 |
| |
Call Number |
UA @ admin @ c:irua:189660 |
Serial |
7078 |
| Permanent link to this record |
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Author |
Poulain, R.; Lumbeeck, G.; Hunka, J.; Proost, J.; Savolainen, H.; Idrissi, H.; Schryvers, D.; Gauquelin, N.; Klein, A. |
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Title |
Electronic and chemical properties of nickel oxide thin films and the intrinsic defects compensation mechanism |
Type |
A1 Journal article |
| |
Year |
2022 |
Publication |
ACS applied electronic materials |
Abbreviated Journal |
|
| |
Volume |
4 |
Issue |
6 |
Pages |
2718-2728 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| |
Abstract |
Although largely studied, contradictory results on nickel oxide (NiO) properties can be found in the literature. We herein propose a comprehensive study that aims at leveling contradictions related to NiO materials with a focus on its conductivity, surface properties, and the intrinsic charge defects compensation mechanism with regards to the conditions preparation. The experiments were performed by in situ photo-electron spectroscopy, electron energy loss spectroscopy, and optical as well as electrical measurements on polycrystalline NiO thin films prepared under various preparation conditions by reactive sputtering. The results show that surface and bulk properties were strongly related to the deposition temperature with in particular the observation of Fermi level pinning, high work function, and unstable oxygen-rich grain boundaries for the thin films produced at room temperature but not at high temperature (>200 degrees C). Finally, this study provides substantial information about surface and bulk NiO properties enabling to unveil the origin of the high electrical conductivity of room temperature NiO thin films and also for supporting a general electronic charge compensation mechanism of intrinsic defects according to the deposition temperature. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000819431200001 |
Publication Date |
2022-06-07 |
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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 |
|
Series Issue |
|
Edition |
|
| |
ISSN |
2637-6113 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
|
Times cited |
|
Open Access |
Not_Open_Access |
| |
Notes |
|
Approved |
Most recent IF: NA |
| |
Call Number |
UA @ admin @ c:irua:189555 |
Serial |
7081 |
| Permanent link to this record |
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| |
|
Author |
Vishwakarma, M.; Batra, Y.; Hadermann, J.; Singh, A.; Ghosh, A.; Mehta, B.R. |
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Title |
Exploring the role of graphene oxide as a co-catalyst in the CZTS photocathodes for improved photoelectrochemical properties |
Type |
A1 Journal article |
| |
Year |
2022 |
Publication |
ACS applied energy materials |
Abbreviated Journal |
|
| |
Volume |
5 |
Issue |
6 |
Pages |
7538-7549 |
| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
| |
Abstract |
The hydrogen evolution properties of CZTS heterostructure photocathodes are reported with graphene oxide (GO) as a co-catalyst layer coated by a drop-cast method and an Al2O3 protection layer fabricated using atomic layer deposition. In the CZTS absorber, a minor deviation from stoichiometry across the cross section of the thin film results in nanoscale growth of spurious phases, but the kesterite phase remains the dominant phase. We have investigated the band alignment parameters such as the band gap, work function, and Fermi level position that are crucial for making kesterite-based heterostructure devices. The photocurrent density in the photocathode CZTS/CdS/ZnO is found to be improved to -4.71 mAmiddotcm(-2) at -0.40 V-RHE, which is 3 times that of the pure CZTS. This enhanced photoresponse can be attributed to faster carrier separation at p-n junction regions driven by upward band bending at CZTS grain boundaries and the ZnO layer. GO as a co-catalyst over the heterostructure photocathode significantly improves the photocurrent density to -6.14 mAmiddotcm(-2) at -0.40 V-RHE by effective charge migration in the CZTS/CdS/ZnO/GO configuration, but the onset potential shifts only after application of the Al2O3 protection layer. Significant photocurrents of -29 mAmiddotcm(-2) at -0.40 V-RHE and -8 mAmiddotcm(-2) at 0 V-RHE are observed, with an onset potential of 0.7 V-RHE in CZTS/CdS/ZnO/GO/Al2O3. The heterostructure configuration and the GO co-catalyst reduce the charge-transfer resistance, while the Al2O3 top layer provides a stable photocurrent for a prolonged time (similar to 16 h). The GO co-catalyst increases the flat band potential from 0.26 to 0.46 V-RHE in CZTS/CdS/ZnO/GO, which supports the bias-induced band bending at the electrolyte-electrode interface. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
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Editor |
|
| |
Language |
|
Wos |
000820418400001 |
Publication Date |
2022-05-24 |
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
| |
ISSN |
2574-0962 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
6.4 |
Times cited |
|
Open Access |
Not_Open_Access |
| |
Notes |
|
Approved |
Most recent IF: 6.4 |
| |
Call Number |
UA @ admin @ c:irua:189666 |
Serial |
7082 |
| Permanent link to this record |
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Author |
Hao, Y.; Velpula, G.; Kaltenegger, M.; Bodlos, W.R.; Vibert, F.; Mali, K.S.; De Feyter, S.; Resel, R.; Geerts, Y.H.; Van Aert, S.; Beljonne, D.; Lazzaroni, R. |
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Title |
From 2D to 3D : bridging self-assembled monolayers to a substrate-induced polymorph in a molecular semiconductor |
Type |
A1 Journal article |
| |
Year |
2022 |
Publication |
Chemistry of materials |
Abbreviated Journal |
Chem Mater |
| |
Volume |
34 |
Issue |
5 |
Pages |
2238-2248 |
| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| |
Abstract |
In this study, a new bottom-up approach is proposed to predict the crystal structure of the substrate-induced polymorph (SIP) of an archetypal molecular semiconductor. In spite of intense efforts, the formation mechanism of SIPs is still not fully understood, and predicting their crystal structure is a very delicate task. Here, we selected lead phthalocyanine (PbPc) as a prototypical molecular material because it is a highly symmetrical yet nonplanar molecule and we demonstrate that the growth and crystal structure of the PbPc SIPs can be templated by the corresponding physisorbed self-assembled molecular networks (SAMNs). Starting from SAMNs of PbPc formed at the solution/graphite interface, the structural and energetic aspects of the assembly were studied by a combination of in situ scanning tunneling microscopy and multiscale computational chemistry approach. Then, the growth of a PbPc SIP on top of the physisorbed monolayer was modeled without prior experimental knowledge, from which the crystal structure of the SIP was predicted. The theoretical prediction of the SIP was verified by determining the crystal structure of PbPc thin films using X-ray diffraction techniques, revealing the formation of a new polymorph of PbPc on the graphite substrate. This study clearly illustrates the correlation between the SAMNs and SIPs, which are traditionally considered as two separate but conceptually connected research areas. This approach is applicable to molecular materials in general to predict the crystal structure of their SIPs. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
|
Editor |
|
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Language |
|
Wos |
000812125800001 |
Publication Date |
2022-02-17 |
| |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| |
Series Volume |
|
Series Issue |
|
Edition |
|
| |
ISSN |
0897-4756; 1520-5002 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| |
Impact Factor |
8.6 |
Times cited |
|
Open Access |
Not_Open_Access |
| |
Notes |
|
Approved |
Most recent IF: 8.6 |
| |
Call Number |
UA @ admin @ c:irua:189086 |
Serial |
7084 |
| Permanent link to this record |
