| Records |
| Author |
De Keyser, N.; van der Snickt, G.; Van Loon, A.; Legrand, S.; Wallert, A.; Janssens, K. |
| Title |
Jan Davidsz. de Heem (1606-1684): a technical examination of fruit and flower still lifes combining MA-XRF scanning, cross-section analysis and technical historical sources |
Type |
A1 Journal article |
| Year |
2017 |
Publication |
Heritage science |
Abbreviated Journal |
|
| Volume |
5 |
Issue  |
|
Pages |
38 |
| Keywords |
A1 Journal article; Art; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
| Abstract |
This article discusses the technical examination of five flower and fruit still life paintings by the seventeenth century artist Jan Davidsz. de Heem (1606-1684). The painter is known for his meticulously composed and finely detailed still life paintings and is a master in imitating the surface textures of various fruits, flowers, and objects. Macro X-ray fluorescence (MA-XRF) scanning experiments were supplemented with a study of paint cross-sections and contemporary art technical sources with the aim of reconstructing the complex build-up of the overall lay-in of the composition and individual subjects. MA-XRF provided information on the distribution of key chemical elements present in painting materials and made it possible to recapture evidence of the different phases in the artist's working methods: from the application of the ground layers, to De Heem's characteristic oval-shaped underpaintings, and finally, the superposition of multiple paint layers in the working up of the paintings. SEM-EDX analysis of a limited number of paint cross-sections complemented the chemical images with local and layer-specific information on the microscale, providing more accuracy on the layer sequence and enabling the study of elements with a low atomic number for which the non-invasive technique is less sensitive. The results from this technical examination were in addition compared with recipes and paint instructions, to obtain a better understanding of the relation between the general practice and actual painting technique of Jan Davidsz. de Heem. Ultimately, this combined approach uncovered new information on De Heem's artistic practice and demonstrated the complementarity of the methods. |
| 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 |
000410414000001 |
Publication Date |
2017-08-14 |
| 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 |
2050-7445 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
|
Times cited |
5 |
Open Access |
|
| Notes |
; This work is an extension of the Master thesis in Conservation-restoration (University of Antwerp, 2015-2016) of Nouchka De Keyser. Thesis supervisors were Dr. Geert Van der Snickt (Cultural heritage scientist, AXES, UA) and Dr. Olivier Schalm (Research scientist, UA). This research was supported by the Baillet Latour fund. The authors gratefully acknowledge the involved institutes (Rijksmuseum, the Mauritshuis and KMSKA) for the opportunity to examine the still life paintings of Jan Davidsz. de Heem. A great thanks is therefore due to Petria Noble, Pieter Roelofs, Anna Krekeler, Susan Smelt, Robert Erdmann, Abbie Vandivere, Edwin Buijsen and Masayuki Hinoue. SEM-EDX measurements were performed by Katrien Keune, scientific researcher at the Rijksmuseum. ; |
Approved |
Most recent IF: NA |
| Call Number |
UA @ admin @ c:irua:145628 |
Serial |
5681 |
| Permanent link to this record |
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| |
| Author |
da Silva, A.T.; Legrand, S.; van der Snickt, G.; Featherstone, R.; Janssens, K.; Bottinelli, G. |
| Title |
MA-XRF imaging on Rene Magritte's La condition humaine : insights into the artist's palette and technique and the discovery of a third quarter of La pose enchantee |
Type |
A1 Journal article |
| Year |
2017 |
Publication |
Heritage science |
Abbreviated Journal |
|
| Volume |
5 |
Issue |
|
Pages |
37 |
| Keywords |
A1 Journal article; Art; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
| Abstract |
Magritte's composition La condition humaine, 1935 was found to conceal under its paint layers an entire quarter of a lost composition by the artist, until recently only known from a small black/white catalogue illustration-La pose enchantee, 1927. This study is the latest contribution to the discovery of the artist's missing painting, now known to have been cut into four parts and re-used by Magritte as the support for new compositions. Non-destructive analytical and examination methods and specifically macroscopic X-ray fluorescence (MAXRF) scanning and conventional X-ray radiography (XRR) were the two non-destructive analytical and examination methods used to study both compositions and add to the existing knowledge on the artist's palette during both periods. The first method is capable of identifying the presence and the distribution of key chemical elements present in artists' materials. In some instances elemental mapping provided useful information on the hidden painting, but conventional X-ray radiography (XRR) enabled a better visualisation of the form and paint application of the underlying composition. Furthermore, the turnover edges of the canvas reveal after over 80 years the artist's palette directly to the viewer. Additional XRF scanning of this exposed paint has confirmed and added to the existing research published to date of this lost painting, including a proposed colour reconstruction, but at the same time highlighting the need for further analytical research involving both non-destructive point analysis and the use of paint samples. |
| Address |
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| Corporate Author |
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Thesis |
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| Publisher |
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Place of Publication |
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Editor |
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| Language |
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Wos |
000410413500001 |
Publication Date |
2017-08-04 |
| 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 |
|
| ISSN |
2050-7445 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
|
Times cited |
7 |
Open Access |
|
| Notes |
; ; |
Approved |
Most recent IF: NA |
| Call Number |
UA @ admin @ c:irua:145695 |
Serial |
5696 |
| Permanent link to this record |
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| |
| Author |
Castanheiro, A.; Samson, R.; De Wael, K. |
| Title |
Magnetic- and particle-based techniques to investigate metal deposition on urban green |
Type |
A1 Journal article |
| Year |
2016 |
Publication |
The science of the total environment |
Abbreviated Journal |
Sci Total Environ |
| Volume |
571 |
Issue |
|
Pages |
594-602 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
| Abstract |
Urban green works as a recorder of atmospheric PM. This paper reports on the utility of combining magnetic- and particle-based techniques to investigate PM leaf deposition as a bio-indicator of metal pollution. Ivy (Hedera helix) leaves were collected from five different land use classes, i.e. forest, rural, roadside, industrial, train. Leaf magnetic measurements were done in terms of saturation isothermal remanent magnetization (leaf SIRM), while ca. 40,000 leaf-deposited particles were analyzed through SEM/EDX to estimate the elemental composition. The influence of the different land use classes was registered both magnetically and in terms of metal content. Leaf area-normalized SIRM values ranged from 19.9 to 444.0 μA, in the following order forest < rural < roadside < industrial < train. Leaf SIRM showed to be significantly correlated (p < 0.01) with the content in Fe, Zn, and Pb, followed by Mn and Cd (p < 0.05), while no significant correlation was found with the metals Cr and Cu. Although presenting a similar metal content, roadside and train were magnetically very distinct. By exhibiting a very high content in Pb, and with an Fe content being comparable to the one observed at the forest and rural land uses, the industrial leaf-deposited particles showed to be mainly due to industrial activity. While SEM/EDX is a suitable approach for detailed particle analysis, leaf SIRM of ivy can be used as a rapid discriminatory tool for metal pollution. Their complementary use delivers further knowledge on land use classes reflecting different PM conditions and/or sources. |
| 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 |
000383930400059 |
Publication Date |
2016-07-16 |
| 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 |
0048-9697 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
4.9 |
Times cited |
17 |
Open Access |
|
| Notes |
; This research was supported by a PhD grant of the Research Foundation Flanders (FWO). The authors thank W. Dorrine for his help and supervision on operating the SEM, and G. Nuyts and K Wuyts for their valuable comments on data treatment The authors also acknowledge the three anonymous reviewers for their constructive comments, which helped to improve the manuscript. ; |
Approved |
Most recent IF: 4.9 |
| Call Number |
UA @ admin @ c:irua:134845 |
Serial |
5703 |
| Permanent link to this record |
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| |
| Author |
Hellar-Kihampa, H.; De Wael, K.; Lugwisha, E.; Govindan, M.; Covaci, A.; Van Grieken, R. |
| Title |
Spatial monitoring of organohalogen compounds in surface water and sediments of a rural-urban river basin in Tanzania |
Type |
A1 Journal article |
| Year |
2013 |
Publication |
The science of the total environment |
Abbreviated Journal |
Sci Total Environ |
| Volume |
447 |
Issue |
|
Pages |
186-197 |
| Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Toxicological Centre |
| Abstract |
The presence of persistent organic pollutants in Tanzanian environment is not well monitored despite the existing pollution potential from a number of sources. In this study, we investigated for the first time, the concentration profiles of different organohalogen compounds such as organochlorine pesticide residues (OCPs), polychlorinated biphenyls (PCBs) and polybrominated diphenyl ethers (PBDEs) in environmental samples (water and sediments) from the Pangani river basin (PRB). The PRB is one of the largest drainage basins in Tanzania, with its watershed exposed to multiple input sources of trace organic contaminants. Surface water and sediments were sampled from 12 representative stations of diverse characteristics and land-use practices, in three distinct seasons, and extracted by liquidliquid and Soxhlet extraction methods, respectively. Water samples were analyzed by GC-ECD for OCPs only, while sediment samples were analyzed for OCPs, PCBs and PBDEs by GC/MS. Seven compounds, dominated by HCH isomers (5104460 pg/L) and DDT analogs (1601460 pg/L),were detected in the water samples. These concentrations are far below the WHO guidelines for drinking water quality. A total of 42 compounds (8 OCPs, 28 PCB congeners and 6 PBDE congeners) were detected in the sediment samples. Their respective total concentration ranges were 24510,230; 35711,000 and 382175 pg/g dry weight. The spatial distribution patterns and Hierarchical Cluster Analysis reflected the impact of historical agricultural usage in sugarcane plantations (OCPs), and urbanization (PCBs and PBDEs). Risk assessment using sediment quality guidelines indicated no ecotoxicological risks. The results we have found provide preliminary data on levels of the organic contaminants in Pangani river basin as a new insight on the environmental quality of the area. |
| 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 |
000317538100022 |
Publication Date |
2013-02-05 |
| Series Editor |
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Series Title |
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Abbreviated Series Title |
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| Series Volume |
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Series Issue |
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Edition |
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| ISSN |
0048-9697 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
4.9 |
Times cited |
42 |
Open Access |
|
| Notes |
; This research project was funded by the International Foundation for Science (IFS, Project Number W/4945-1). The authors wish to acknowledge the contribution of the Pangani Basin Water Office (PBWO) in Moshi, Tanzania; especially Ms. Arafa Maggidi in provision of valuable information and assistance with the sampling campaigns, and Salim Lyimo in mapping of the study area. The contributions of Mr. Peter Machibya of the Department of Geology, University of Dar es Salaam, Tanzania in sediment characterization; and Mr. Emmanuel Gwae, of the Government Chemists Laboratory Agency (GCLA) Dar es Salaam, Tanzania, for instrumental analysis of the water samples, are highly appreciated. Harieth Hellar-Kihampa acknowledges financial support from the Belgian Technical Agency (BTC). Govindan Malarvannan and Adrian Covaci acknowledge financial support from the University of Antwerp. ; |
Approved |
Most recent IF: 4.9; 2013 IF: 3.163 |
| Call Number |
UA @ admin @ c:irua:105260 |
Serial |
5836 |
| Permanent link to this record |
| |
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| |
| Author |
Aerts, A.; Janssens, K.; Adams, F. |
| Title |
Trace-level microanalysis of Roman glass from Khirbet Qumran, Israel |
Type |
A1 Journal article |
| Year |
1999 |
Publication |
Journal of archaeological science |
Abbreviated Journal |
J Archaeol Sci |
| Volume |
26 |
Issue |
|
Pages |
883-891 |
| Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
| 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 |
000082470800005 |
Publication Date |
2002-09-17 |
| 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 |
0305-4403 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.602 |
Times cited |
|
Open Access |
|
| Notes |
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Approved |
Most recent IF: 2.602; 1999 IF: NA |
| Call Number |
UA @ admin @ c:irua:25299 |
Serial |
5881 |
| Permanent link to this record |
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| |
| Author |
Centeno, S.A.; Hale, C.; Caro, F.; Cesaratto, A.; Shibayama, N.; Delaney, J.; Dooley, K.; van der Snickt, G.; Janssens, K.; Stein, S.A. |
| Title |
Van Gogh's Irises and Roses : the contribution of chemical analyses and imaging to the assessment of color changes in the red lake pigments |
Type |
A1 Journal article |
| Year |
2017 |
Publication |
Heritage science |
Abbreviated Journal |
|
| Volume |
5 |
Issue |
|
Pages |
18 |
| Keywords |
A1 Journal article; Art; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
| Abstract |
Vincent van Gogh's still lifes Irises and Roses were investigated to shed light onto the degree to which the paintings had changed, both individually and in relation to each other since they were painted, particularly in regard to the fading of the red lakes. Non-invasive techniques, including macroscopic X-ray fluorescence mapping, reflectance imaging spectroscopy, and X-radiography, were combined with microanalytical techniques in a select number of samples. The in-depth microchemical analysis was necessary to overcome the complications that arise when evaluating by non-invasive methods alone the compositions of passages with complex layering and mixing of paints. The results obtained by these two approaches were complemented by color measurements performed on paint cross-sections and on protected edges, and with historical information provided by the artist's own descriptions, early reviews and reproductions, and the data was used to carry out digital color simulations that provided, to a certain extent, a visualization of how the paintings may have originally appeared. |
| 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 |
000401365400001 |
Publication Date |
2017-04-21 |
| Series Editor |
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Series Title |
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Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
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| ISSN |
2050-7445 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
|
Times cited |
21 |
Open Access |
|
| Notes |
; ; |
Approved |
Most recent IF: NA |
| Call Number |
UA @ admin @ c:irua:143748 |
Serial |
5903 |
| Permanent link to this record |
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| |
| Author |
Harth, A.; van der Snickt, G.; Schalm, O.; Janssens, K.; Blanckaert, G. |
| Title |
The young Van Dyck's fingerprint : a technical approach to assess the authenticity of a disputed painting |
Type |
A1 Journal article |
| Year |
2017 |
Publication |
Heritage science |
Abbreviated Journal |
|
| Volume |
5 |
Issue |
|
Pages |
22-13 |
| Keywords |
A1 Journal article; Art; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Antwerp Cultural Heritage Sciences (ARCHES) |
| Abstract |
The painting Saint Jerome, part of the collection of the Maagdenhuis Museum (Antwerp, Belgium), is attributed to the young Anthony van Dyck (1613-1621) with reservations. The painting displays remarkable compositional and iconographic similarities with two early Van Dyck works (1618-1620) now in Museum Boijmans van Beuningen (Rotterdam) and Nationalmuseum (Stockholm). Despite these similarities, previous art historical research did not result in a clear attribution to this master. In this study, the works authenticity as a young Van Dyck painting was assessed from a technical perspective by employing a twofold approach. First, technical information on Van Dycks materials and techniques, here identified as his fingerprint, were defined based on a literature review. Second, the materials and techniques of the questioned Saint Jerome painting were characterized by using complementary imaging techniques: infrared reflectography, X-ray radiography and macro X-ray fluorescence scanning. The insights from this non-invasive research were supplemented with analysis of a limited number of cross-sections by means of field emission scanning electron microscopy coupled with energy dispersive X-ray spectroscopy. The results demonstrated that the questioned paintings materials and techniques deviate from Van Dycks fingerprint, thus making the authorship of this master very unlikely. |
| 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 |
000403971300001 |
Publication Date |
2017-05-12 |
| Series Editor |
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Series Title |
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Abbreviated Series Title |
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| Series Volume |
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Series Issue |
|
Edition |
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| ISSN |
2050-7445 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
|
Times cited |
1 |
Open Access |
|
| Notes |
; The authors are grateful to the staff of the Maagdenhuis Museum Antwerp, especially to Daniel Christiaens and Rudi van Velthoven, for their cooperation and enthusiastic support. Prof. Em. Claudine A. Chavannes-Mazel and Ph. D. student Alice Taatgen (University of Amsterdam) are acknowledged for the IRR recordings. We also would like to acknowledge Dr. Christina Currie (KIK/IRPA) and Catherine Fondaire (KIK/IRPA) for the XRR, and Eva Grieten (EMAT, University of Antwerp) for the FE-SEM-EDX. Finally, the authors wish to thank Prof. Dr. Katlijne van der Stighelen (University of Leuven) and Prof. Dr. Maximilaan Martens (Ghent University) for their art historical insights and additional comments. This research was supported by the Baillet Latour fund and Research Foundation Flanders (FWO). ; |
Approved |
Most recent IF: NA |
| Call Number |
UA @ admin @ c:irua:143633 |
Serial |
5923 |
| Permanent link to this record |
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| Author |
Compernolle, T.; Van Passel, S.; Huisman, K.; Kort, P. |
| Title |
The option to abandon : stimulating innovative groundwater remediation technologies characterized by technological uncertainty |
Type |
A1 Journal article |
| Year |
2014 |
Publication |
Science Of The Total Environment |
Abbreviated Journal |
Sci Total Environ |
| Volume |
496 |
Issue |
|
Pages |
63-74 |
| Keywords |
A1 Journal article; Economics |
| Abstract |
Many studies on technology adoption demonstrate that uncertainty leads to a postponement of investments by integrating a wait option in the economic analysis. The aim of this study however is to demonstrate how the investment in new technologies can be stimulated by integrating an option to abandon. Furthermore, this real option analysis not only considers the ex ante decision analysis of the investment in a new technology under uncertainty, but also allows for an ex post evaluation of the investment. Based on a case study regarding the adoption of an innovative groundwater remediation strategy, it is demonstrated that when the option to abandon the innovative technology is taken into account, the decision maker decides to invest in this technology, while at the same time it determines an optimal timing to abandon the technology if its operation proves to be inefficient. To reduce uncertainty about the effectiveness of groundwater remediation technologies, samples are taken. Our analysis shows that when the initial belief in an effective innovative technology is low, it is important that these samples provide correct information in order to justify the adoption of the innovative technology. (C) 2014 Elsevier B.V. All rights reserved. |
| 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 |
000342245600009 |
Publication Date |
2014-07-24 |
| 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 |
0048-9697 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles; WoS full record; WoS citing articles |
| Impact Factor |
4.9 |
Times cited |
4 |
Open Access |
|
| Notes |
; ; |
Approved |
Most recent IF: 4.9; 2014 IF: 4.099 |
| Call Number |
UA @ admin @ c:irua:119931 |
Serial |
6269 |
| Permanent link to this record |
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| Author |
Kardel, F.; Wuyts, K.; De Wael, K.; Samson, R. |
| Title |
Assessing atmospheric dry deposition via water-soluble ionic composition of roadside leaves |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
Journal of environmental science and health : part A: toxic/hazardous substances and environmental engineering |
Abbreviated Journal |
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| Volume |
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Issue |
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Pages |
1-9 |
| Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
| Abstract |
This study focuses on the water-soluble ion concentrations in the washing solution of leaves of different roadside tree species at three sites in Iran to estimate the ionic composition of the dry deposition of ambient air particulates. All considered water-soluble ion concentrations were significantly higher next to the roads with high traffic density compared to the reference site with low traffic density. The PCA results showed that Ca2+, Mg2+, and originated mainly from traffic activities and geological sources, and Na+, Cl-, K+ and F- from sea salts. In addition to sea salt, K+ and F- were also originated from anthropogenic sources i.e. industrial activities, biomass burning and fluorite mining. Moreover, the concentration of the water-soluble ions depended on species and site. C. lawsoniana had significantly higher ion concentrations in its leaf washing solution compared to L. japonicum and P. brutia which indicates C. lawsoniana is the most suitable species for accumulating of atmospheric dry deposition. From our results, it can be concluded that sites with similar traffic density can have different particle loads and water-soluble ion species, and that concentrations in leaf-washing solutions depend on site conditions and species-specific leaf surface characteristics. |
| 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 |
000527821700001 |
Publication Date |
2020-04-21 |
| 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 |
| Impact Factor |
|
Times cited |
|
Open Access |
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| Notes |
; ; |
Approved |
Most recent IF: NA |
| Call Number |
UA @ admin @ c:irua:169584 |
Serial |
6451 |
| Permanent link to this record |
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| Author |
Byrnes, I.; Lind, O.C.; Hansen, E.L.; Janssens, K.; Salbu, B. |
| Title |
Characterization of radioactive particles from the Dounreay nuclear reprocessing facility |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
Science Of The Total Environment |
Abbreviated Journal |
Sci Total Environ |
| Volume |
727 |
Issue |
|
Pages |
138488-12 |
| Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
| Abstract |
Radioactive particles originating from nuclear fuel reprocessing at the United Kingdom Atomic Energy Authority's Dounreay Facility were inadvertently released to the environment in the late 1950s to 1970s and have subsequently been found on site grounds and local beaches. Previous assessments of risk associated with encountering a particle have been based on conservative assumptions related to particle composition and speciation. To reduce uncertainties associated with environmental impact assessments from Dounreay particles, further characterization is relevant. Results of particles available for this study showed variation between Dounreay Fast Reactor (DFR) and Materials Test Reactor (MTR) particles, reflecting differences in fuel design, release scenarios, and subsequent environmental influence. Analyses of DFR particles showed they are small (100-300 mu m) and contain spatially correlated U and Nb. Molybdenum, part of the DFR fuel, was identified at atomic concentrations below 1%. Based on SR-based micrometer-scale X-ray Absorption Near Edge Structure spectroscopy (mu-XANES), U may be present as U (IV), and, based on a measured Nb/U atom ratio of similar to 2, stoichiometric considerations are commensurable with the presence of UNb2O7. The MTR particles were larger (740-2000 mu m) and contained U and Al inhomogeneously distributed. Neodymium (Nd) was identified in atomic concentrations of around 1-2%, suggesting it was part of the fuel design. The presence of U(IV) in MTR particles, as indicated by mu-XANES analysis, may be related to oxidation of particle surfaces, as could be expected due to corrosion of UAlx fuel particles in air. High U-235/U-238 atom ratios in individual DFR (3.2 +/- 0.8) and MTR (2.6 +/- 0.4) particles reflected the presence of highly enriched uranium. The DFR particles featured lower Cs-137 activity levels (2.00-9.58 kBq/particle) than the MTR (43.2-641 kBq Cs-137/particle) particles. The activities of the dose contributing radionuclides Sr-90/Y-90 were proportional to Cs-137 (Sr-90/Cs-137 activity ratio approximate to 0.8) and particle activities were roughly proportional to the size. Based on direct beta measurements, gamma spectrometry, and the VARSKIN6 model, contact dose rates were calculated to be approximately 74 mGy/h for the highest activity MTR particle, in agreement with previously published estimates. (C) 2020 The Authors. Published by Elsevier B.V. |
| 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 |
000537414400014 |
Publication Date |
2020-04-07 |
| 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 |
0048-9697 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
9.8 |
Times cited |
1 |
Open Access |
|
| Notes |
; This study has been funded by the Research Council of Norway through its Centre of Excellence (CoE) funding scheme (Project No. 223268/F50). The authors are grateful to the Scottish Environmental Protection Agency for providing the samples examined in this study and Deutsches Elektronen-Synchrotron (DESY) for granting beamtime at HASYLAB BL. The authors would like to thank Prof. D.H. Oughton for fruitful discussions on dosimetry, Dr. K. Proost for assistance with micro-XANES measurements, Dr. T. Gavfert for assistance with calibration of the Canberra SPAB15 instrument, and Dr. E. Reinoso-Maset for support on the Bruker M4 Tornado mu-XRF. The authors also thank Karl Andreas Jensen for guidance and support on ICP-MS. Finally, the authors express gratitude to Dr. D. Hamby and the RAMP organization for providing access to the VARSKIN6 code. ; |
Approved |
Most recent IF: 9.8; 2020 IF: 4.9 |
| Call Number |
UA @ admin @ c:irua:170154 |
Serial |
6467 |
| Permanent link to this record |
| |
|
| |
| Author |
Tunca, B.; Lapauw, T.; Callaert, C.; Hadermann, J.; Delville, R.; Caspi, E.'ad N.; Dahlqvist, M.; Rosen, J.; Marshal, A.; Pradeep, K.G.; Schneider, J.M.; Vleugels, J.; Lambrinou, K. |
| Title |
Compatibility of Zr₂AlC MAX phase-based ceramics with oxygen-poor, static liquid lead-bismuth eutectic |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
Corrosion Science |
Abbreviated Journal |
Corros Sci |
| Volume |
171 |
Issue |
|
Pages |
108704-108719 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
| Abstract |
This work investigates the compatibility of Zr2AlC MAX phase-based ceramics with liquid LBE, and proposes a mechanism to explain the observed local Zr2AlC/LBE interaction. The ceramics were exposed to oxygen-poor (C-O <= 2.2 x 10(-10) mass%), static liquid LBE at 500 degrees C for 1000 h. A new Zr-2(Al,Bi,Pb)C MAX phase solid solution formed in-situ in the LBE-affected Zr2AlC grains. Out-of-plane ordering was favorable in the new solid solution, whereby A-layers with high and low-Bi/Pb contents alternated in the crystal structure, in agreement with first-principles calculations. Bulk Zr-2(Al,Bi,Pb)C was synthesized by reactive hot pressing to study the crystal structure of the solid solution by neutron diffraction. |
| 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 |
000537624600005 |
Publication Date |
2020-04-27 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0010-938x |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
8.3 |
Times cited |
3 |
Open Access |
Not_Open_Access |
| Notes |
; B.T. acknowledges the financial support of the SCK CEN Academy for Nuclear Science and Technology (Belgium). This research was partly funded by the European Atomic Energy Community's (Euratom) Seventh Framework Programme FP7/ 2007-2013 under Grant Agreement No. 604862 (FP7 MatISSE), the MYRRHA project (SCK CEN, Belgium), as well as by the Euratom research and training programme 2014-2018 under Grant Agreement No. 740415 (H2020 IL TROVATORE). The performed research falls within the framework of the EERA (European Energy Research Alliance) Joint Programme on Nuclear Materials (JPNM). The authors gratefully acknowledge the Hercules Foundation for Project AKUL/1319 (CombiS(T)EM)) and the Knut and Alice Wallenberg (KAW) foundation. The calculations were carried out using supercomputer resources provided by the Swedish National Infrastructure for Computing (SNIC) at the High Performance Computing Center North (HPC2N) and the PDC Center for High Performance Computing. E.N.C. thanks Offir Ozeri for his help in NPD data acquiring. ; |
Approved |
Most recent IF: 8.3; 2020 IF: 5.245 |
| Call Number |
UA @ admin @ c:irua:170157 |
Serial |
6475 |
| Permanent link to this record |
| |
|
| |
| Author |
Penders, A.; Konstantinovic, M.J.; Bosch, R.W.; Schryvers, D. |
| Title |
Crack initiation in tapered high Si stainless steel specimens : stress threshold analyses |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
Corrosion Engineering Science And Technology |
Abbreviated Journal |
Corros Eng Sci Techn |
| Volume |
|
Issue |
|
Pages |
1-8 |
| Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
| Abstract |
Tapered specimens were used for an accelerated test technique to study the crack initiation of high Si stainless steel by means of constant elongation rate tensile testing in a simulated pressurised water reactor environment. Detailed crack density distributions were obtained by applying an advanced crack detection algorithm on iteratively displaced scanning electron microscopy pictures featuring stress corrosion cracks along the specimen's gauge length. By means of finite-element analysis, prominent peaks in the crack density graphs are demonstrated to be related to stress relief and stress build-up during the crack initiation phase. Intrinsic scatter related to the crack detection suggests that stress corrosion cracking is independent of the strain-rate for strain-rates lower than 10(-6 )s(-1). Based on the extrapolation to constant load conditions, the critical threshold value for the duplex high Si stainless steel is estimated to be around 580 MPa. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
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Editor |
|
| Language |
|
Wos |
000549651600001 |
Publication Date |
2020-06-30 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1478-422x |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
1.8 |
Times cited |
1 |
Open Access |
Not_Open_Access |
| Notes |
; We would like to acknowledge ENGIE Electrabel for the financial support of this work under the contract number BSUEZ5500. ; |
Approved |
Most recent IF: 1.8; 2020 IF: 0.879 |
| Call Number |
UA @ admin @ c:irua:171292 |
Serial |
6478 |
| Permanent link to this record |
| |
|
| |
| Author |
Sozen, Y.; Eren, I.; Ozen, S.; Yagmurcukardes, M.; Sahin, H. |
| Title |
Interaction of Ge with single layer GaAs : from Ge-island nucleation to formation of novel stable monolayers |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
Applied Surface Science |
Abbreviated Journal |
Appl Surf Sci |
| Volume |
505 |
Issue |
|
Pages |
144218-7 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
In this study, reactivity of single-layer GaAs against Ge atoms is studied by means of ab initio density functional theory calculations. Firstly, it is shown that Ge atoms interact quite strongly with the GaAs layer which allows the formation of Ge islands while it hinders the growth of detached germanene monolayers. It is also predicted that adsorption of Ge atoms on GaAs single-layer lead to formation of two novel stable single-layer crystal structures, namely 1H-GaGeAs and 1H(A)-GaGeAs. Both the total energy optimizations and the calculated vibrational spectra indicate the dynamical stability of both single layer structures. Moreover, although both structures crystallize in 1H phase, 1H-GaGeAs and 1H(A)-GaGeAs exhibit distinctive vibrational features in their Raman spectra which is quite important for distinguishing the structures. In contrast to the semiconducting nature of single-layer GaAs, both polytypes of GaGeAs exhibit metallic behavior confirmed by the electronic band dispersions. Furthermore, the linear-elastic constants, in-plane stiffness and Poisson ratio, reveal the ultrasoft nature of the GaAs and GaGeAs structures and the rigidity of GaAs is found to be slightly enhanced via Ge adsorption. With their stable, ultra-thin and metallic properties, predicted single-layer GaGeAs structures can be promising candidates for nanoscale electronic and mechanical applications. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
|
Editor |
|
| Language |
|
Wos |
000510846500026 |
Publication Date |
2019-11-02 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0169-4332 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
| Impact Factor |
6.7 |
Times cited |
|
Open Access |
|
| Notes |
; Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid eInfrastructure). H.S. acknowledges financial support from the Scientific and Technological Research Council of Turkey (TUBITAK) under the project number 117F095. H.S. acknowledges support from Turkish Academy of Sciences under the GEBIP program. This work is supported by the Flemish Science Foundation (FWO-Vl) by a postdoctoral fellowship (M.Y.). ; |
Approved |
Most recent IF: 6.7; 2020 IF: 3.387 |
| Call Number |
UA @ admin @ c:irua:167733 |
Serial |
6548 |
| Permanent link to this record |
| |
|
| |
| Author |
Vishwakarma, M.; Agrawal, K.; Hadermann, J.; Mehta, B.R. |
| Title |
Investigating the effect of sulphurization on volatility of compositions in Cu-poor and Sn-rich CZTS thin films |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
Applied Surface Science |
Abbreviated Journal |
Appl Surf Sci |
| Volume |
507 |
Issue |
|
Pages |
145043 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| Abstract |
In the present work, the Cu-poor and Sn-rich CZTS thin films were prepared in order to study the volatility of Sn with respect to other components. Thin film compositions were kept intentionally Sn-rich to understand the behaviour of loss and segregation of Sn during sulphurization. The homogeneous composition distribution in precursor thin films turns heterogeneous with a change in morphology after sulphurization. The inability of identifying nanoscale secondary phases in CZTS thin film by conventional analytical techniques such as XRD and Raman, can be fulfilled by employing HAADF-STEM analysis. XPS and HAADF-STEM analyses provide the quantification of nanoscale secondary phases across the thin film and surface, respectively. The volatility of Sn was revealed in the form of segregation in the middle layer of CZTS cross-sectional lamella rather than loss to annealing atmosphere. It was observed that among the cations of CZTS, Sn segregates more than Cu, while Zn segregates least. The nanoscale spurious phases were observed to vary across different regions in the sulphurized CZTS sample. The reactive annealing lead to grain growth and formation of grain boundary features in the CZTS thin films, where annealing significantly modifies the potential difference and band bending at grain boundaries with respect to intra-grains. |
| 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 |
000520021200053 |
Publication Date |
2019-12-13 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0169-4332 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
6.7 |
Times cited |
4 |
Open Access |
OpenAccess |
| Notes |
; Authors acknowledges support provided by DST, India in the forms of InSOL project. We also acknowledge Dr. Indrani Mishra for XPS measurements and DST-FIST Raman facility for Raman measurements. Manoj Vishwakarma acknowledges IIT Delhi, New Delhi, India for MHRD fellowship. Prof. B.R. Mehta acknowledges the support of the Schlumberger chair professorship. ; |
Approved |
Most recent IF: 6.7; 2020 IF: 3.387 |
| Call Number |
UA @ admin @ c:irua:168603 |
Serial |
6552 |
| Permanent link to this record |
| |
|
| |
| Author |
Ravindra, K.; Dirtu, A.C.; Mor, S.; Wauters, E.; Van Grieken, R. |
| Title |
Source apportionment and seasonal variation in particulate PAHs levels at a coastal site in Belgium |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
Environmental Science And Pollution Research |
Abbreviated Journal |
Environ Sci Pollut R |
| Volume |
|
Issue |
|
Pages |
|
| Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
| Abstract |
In the present study, estimation of the atmospheric polycyclic aromatic hydrocarbons (PAHs) was done in particulate samples collected from De Haan, Belgium, during different seasons. The sampling site was situated very close to the north sea and far from the influence of local or industrial activities. The levels of PAHs depicted a distinct seasonal trend, being highest during the spring season. The observations of the study indicated a mean value of 2.6 ng m(-3) for concentration of all the 16 US EPA PAHs, thus being significantly lower when compared to results of previous studies focused on other sites. The dominating PAHs species reported were naphthalene, fluoranthene, benzo[a]anthracene, chrysene, and indeno[1,2,3c,d] pyrene. Assessment of the seasonal variation of the PAH levels was also done with respect to diagnostic ratio-based source identification, analysis of back trajectories, and principle component analysis. Burning of fossil fuels was observed to be the prominent source of atmospheric PAHs in the study area. Further, lifetime cancer risk assessment was performed to assess the detrimental health impacts on humans on being exposed to atmospheric PAHs. Particulate PAHs present in the ambient air of Belgium shows no carcinogenic health impacts. However, considering the industrial expansion in the region, efforts are required to prevent the environmental contamination of PAHs. |
| 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 |
000516395800002 |
Publication Date |
2020-02-15 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0944-1344; 1614-7499 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
5.8 |
Times cited |
|
Open Access |
|
| Notes |
; ; |
Approved |
Most recent IF: 5.8; 2020 IF: 2.741 |
| Call Number |
UA @ admin @ c:irua:167778 |
Serial |
6606 |
| Permanent link to this record |
| |
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| |
| Author |
Bafekry, A.; Akgenc, B.; Shayesteh, S.F.; Mortazavi, B. |
| Title |
Tunable electronic and magnetic properties of graphene/carbon-nitride van der Waals heterostructures |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
Applied Surface Science |
Abbreviated Journal |
Appl Surf Sci |
| Volume |
505 |
Issue |
|
Pages |
144450-144459 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
In this paper, we explore the electronic properties of C3N, C3N4 and C4N3 and graphene (Gr) van der Waals heterostructures by conducing extensive first-principles calculations. The acquired results show that these heterostructures can show diverse electronic properties, such as the metal (Gr on C3N), semiconductor with narrow band gap (Gr on C3N4) and ferromagnetic-metal (Gr on C4N3). We furthermore explored the effect of vacancies, atom substitution, topological, antisite and Stone-Wales defects on the structural and electronic properties of considered heterostructures. Our results show that the vacancy defects introduce localized states near the Fermi level and create a local magnetic moment. The Gr/C3N heterostructures with the single and double vacancy defects exhibit a ferromagnetic-metal, while Stone-Wales defects show an indirect semiconductor with the band gap of 0.2 eV. The effects of adsorption and insertion of O, C, Be, Cr, Fe and Co atoms on the electronic properties of Gr/C3N have been also elaborately studied. Our results highlight that the electronic and magnetic properties of garphene/carbon-nitride lateral heterostructures can be effectively modified by point defects and impurities. |
| Address |
|
| Corporate Author |
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Thesis |
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| Publisher |
|
Place of Publication |
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Editor |
|
| Language |
|
Wos |
000510846500052 |
Publication Date |
2019-11-18 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0169-4332 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
6.7 |
Times cited |
26 |
Open Access |
|
| Notes |
; ; |
Approved |
Most recent IF: 6.7; 2020 IF: 3.387 |
| Call Number |
UA @ admin @ c:irua:167732 |
Serial |
6638 |
| Permanent link to this record |
| |
|
| |
| Author |
Baskurt, M.; Eren, I.; Yagmurcukardes, M.; Sahin, H. |
| Title |
Vanadium dopant- and strain-dependent magnetic properties of single-layer VI₃ |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
Applied Surface Science |
Abbreviated Journal |
Appl Surf Sci |
| Volume |
508 |
Issue |
|
Pages |
144937-6 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
Motivated by the recent synthesis of two-dimensional VI3 [Kong et al. Adv. Mater. 31, 1808074 (2019)], we investigate the effect of V doping on the magnetic and electronic properties of monolayer VI3 by means of first-principles calculations. The dynamically stable semiconducting ferromagnetic (FM) and antiferromagnetic (AFM) phases of monolayer VI3 are found to display distinctive vibrational features that the magnetic state can be distinguished by Raman spectroscopy. In order to clarify the effect of experimentally observed excessive V atoms, the magnetic and electronic properties of the V-doped VI3 structures are analyzed. Our findings indicate that partially doped VI3 structures display FM ground state while the fully-doped structure exhibits AFM ground state. The fully-doped monolayer VI3 is found to be a semiconductor with a relatively larger band gap than its pristine structure. In addition, strain-dependent electronic and magnetic properties of fully- and partially-doped VI3 structures reveal that pristine monolayer displays a FM-to-AFM phase transition with robust semiconducting nature for 5% of compressive strain, while fully-doped monolayer VI3 structure possesses AFM-to-FM semiconducting transition at tensile strains larger than 4%. In contrast, the partially-doped VI3 monolayers are found to display robust FM ground state under biaxial strain. Its dopant and strain tunable electronic and magnetic nature makes monolayer VI3 a promising material for applications in nanoscale spintronic devices. |
| 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 |
000516818700040 |
Publication Date |
2019-12-24 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0169-4332 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
6.7 |
Times cited |
10 |
Open Access |
|
| Notes |
; Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). H.S. Acknowledges financial support from the TUBITAK under the project number 117F095. H.S. acknowledges support from Turkish Academy of Sciences under the GEBIP program. This work is supported by the Flemish Science Foundation (FWO-Vl) by a postdoctoral fellowship (M.Y.). ; |
Approved |
Most recent IF: 6.7; 2020 IF: 3.387 |
| Call Number |
UA @ admin @ c:irua:168595 |
Serial |
6652 |
| Permanent link to this record |
| |
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| |
| Author |
Obeid, M.M.; Bafekry, A.; Rehman, S.U.; Nguyen, C., V. |
| Title |
A type-II GaSe/HfS₂ van der Waals heterostructure as promising photocatalyst with high carrier mobility |
Type |
A1 Journal article |
| Year |
2020 |
Publication |
Applied Surface Science |
Abbreviated Journal |
Appl Surf Sci |
| Volume |
534 |
Issue |
|
Pages |
147607 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
In this paper, the electronic, optical, and photocatalytic properties of GaSe/HfS2 heterostructure are studied via first-principles calculations. The stability of the vertically stacked heterobilayers is validated by the binding energy, phonon spectrum, and ab initio molecular dynamics simulation. The results reveal that the most stable GaSe/HfS2 heterobilayer retains a type-II alignment with an indirect bandgap 1.40 eV. As well, the results also show strong optical absorption intensity in the studied heterostructure (1.8 x 10(5) cm(-1)). The calculated hole mobility is 1376 cm(2) V-1 s(-1), while electron mobility reaches 911 cm(2) V-1 s(-1) along the armchair and zigzag directions. By applying an external electric field, the bandgap and band offset of the designed heterostructure can be effectively modified. Remarkably, a stronger external electric field can create nearly free electron states in the vicinity of the bottom of the conduction band, which induces indirect-to-direct bandgap transition as well as a semiconductor-to-metal transition. In contrast, the electronic properties of GaSe/HfS2 heterostructure are predicted to be insensitive to biaxial strain. The current work reveals that GaSe/HfS2 heterostructure is a promising candidate as a novel photocatalytic material for hydrogen generation in the visible range. |
| 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 |
000582367700045 |
Publication Date |
2020-08-20 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0169-4332 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
6.7 |
Times cited |
4 |
Open Access |
|
| Notes |
; ; |
Approved |
Most recent IF: 6.7; 2020 IF: 3.387 |
| Call Number |
UA @ admin @ c:irua:174301 |
Serial |
6682 |
| Permanent link to this record |
| |
|
| |
| Author |
Foumani, A.A.; Forster, D.J.; Ghorbanfekr, H.; Weber, R.; Graf, T.; Niknam, A.R. |
| Title |
Atomistic simulation of ultra-short pulsed laser ablation of metals with single and double pulses : an investigation of the re-deposition phenomenon |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Applied Surface Science |
Abbreviated Journal |
Appl Surf Sci |
| Volume |
537 |
Issue |
|
Pages |
147775 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
| Abstract |
The demand for higher throughput in the processing of materials with ultra-short pulsed lasers has motivated studies on the use of double pulses (DP). It has been observed in such studies that at relatively high time delays between the two pulses, the ablated volume is lower than that for a single pulse (SP). This has been attributed to the shielding of the second pulse and the re-deposition of the material removed by the first pulse. The investigation of re-deposition in copper with the aid of atomistic simulations is the main objective of this study. Nevertheless, a computational investigation of SP-ablation and experimental measurement of the SP-ablation depths and threshold fluence are also covered. The applied computational apparatus comprises a combination of molecular dynamics with the two-temperature model and the Helmholtz wave equation. The analysis of the simulation results shows that the derived quantities like the SP-ablation threshold fluence and the ratio of DP ablation depth to SP-ablation depth are in agreement with the experimental values. An important finding of this study is that the characteristics of the re-deposition process are highly dependent on the fluence. |
| 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 |
000582798700006 |
Publication Date |
2020-09-13 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0169-4332 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.387 |
Times cited |
2 |
Open Access |
Not_Open_Access |
| Notes |
; The authors thank the Center for High-Performance Computing at Shahid Beheshti University of Iran (SARMAD) for making available the computational resources required for this work. ; |
Approved |
Most recent IF: 3.387 |
| Call Number |
UA @ admin @ c:irua:174299 |
Serial |
6683 |
| Permanent link to this record |
| |
|
| |
| Author |
Kahraman, Z.; Baskurt, M.; Yagmurcukardes, M.; Chaves, A.; Sahin, H. |
| Title |
Stable Janus TaSe₂ single-layers via surface functionalization |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Applied Surface Science |
Abbreviated Journal |
Appl Surf Sci |
| Volume |
538 |
Issue |
|
Pages |
148064 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
First-principles calculations are performed in order to investigate the formation of Janus structures of single layer TaSe2. The structural optimizations and phonon band dispersions reveal that the formation and stability of hydrogenated (HTaSe2), fluorinated (FTaSe2), and the one-side hydrogenated and one-side fluorinated (Janus-HTaSe2F) single-layers are feasible in terms of their phonon band dispersions. It is shown that bare metallic single-layer TaSe2 can be turned into a semiconductor as only one of its surface is functionalized while it remains as a metal via its two surfaces functionalization. In addition, the semiconducting nature of single-layers HTaSe2 and FTaSe2 and the metallic behavior of Janus TaSe2 are found to be robust under applied uniaxal strains. Further analysis on piezoelectric properties of the predicted single-layers reveal the enhanced in-plane and out of-plane piezoelectricity via formed Janus-HTaSe2F. Our study indicates that single-layer TaSe2 is a suitable host material for surface functionalization via fluorination and hydrogenation which exhibit distinctive electronic and vibrational properties. |
| 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 |
000595860900001 |
Publication Date |
2020-10-16 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0169-4332 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.387 |
Times cited |
|
Open Access |
Not_Open_Access |
| Notes |
; Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid eInfrastructure). HS acknowledges support from Turkiye Bilimler Akademisi -Turkish Academy of Sciences under the GEBIP program. This work was supported by the Flemish Science Foundation (FWO-Vl) by a postdoctoral fellowship (M.Y.). ; |
Approved |
Most recent IF: 3.387 |
| Call Number |
UA @ admin @ c:irua:174964 |
Serial |
6699 |
| Permanent link to this record |
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| |
| Author |
Volykhov, A.A.; Frolov, A.S.; Neudachina, V.S.; Vladimirova, N.V.; Gerber, E.; Callaert, C.; Hadermann, J.; Khmelevsky, N.O.; Knop-Gericke, A.; Sanchez-Barriga, J.; Yashina, L.V. |
| Title |
Impact of ordering on the reactivity of mixed crystals of topological insulators with anion substitution: Bi₂SeTe₂ and Sb₂SeTe₂ |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Applied Surface Science |
Abbreviated Journal |
Appl Surf Sci |
| Volume |
541 |
Issue |
|
Pages |
148490 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| Abstract |
Three-dimensional topological insulators are exotic materials with unique properties. Tetradymite type binary chalcogenides of bismuth and antimony, as well as their mixed crystals, belong to prototypical TIs. Potential device applications of these materials require in-depth knowledge of their stability in the ambient atmosphere and other media maintained during their processing. Here we investigated the reactivity of mixed crystals with anion substitution, Bi-2(Se1-xTex)(3) and Sb2(Se1-xTex)(3), towards molecular oxygen using both in situ and ex situ X-ray photoelectron spectroscopy. The results indicate that, in contrast to cation substitution, partial substitution of tellurium by selenium atoms leads to anomalously high surface reactivity, which even exceeds that of the most reactive binary constituent. We attribute this effect to anion ordering that essentially modifies the bond geometry, especially the respective bond angles as modeled by DFT. |
| 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 |
000608492900003 |
Publication Date |
2020-11-18 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0169-4332 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.387 |
Times cited |
|
Open Access |
Not_Open_Access |
| Notes |
|
Approved |
Most recent IF: 3.387 |
| Call Number |
UA @ admin @ c:irua:176067 |
Serial |
6728 |
| 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 |
| 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 |
000644823000001 |
Publication Date |
2021-04-27 |
| Series Editor |
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Series Title |
|
Abbreviated Series Title |
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| 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 |
Zhao, H.; Li, C.-F.; Hu, Z.-Y.; Liu, J.; Li, Y.; Hu, J.; Van Tendeloo, G.; Chen, L.-H.; Su, B.-L. |
| Title |
Size effect of bifunctional gold in hierarchical titanium oxide-gold-cadmium sulfide with slow photon effect for unprecedented visible-light hydrogen production |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Journal Of Colloid And Interface Science |
Abbreviated Journal |
J Colloid Interf Sci |
| Volume |
604 |
Issue |
|
Pages |
131-139 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| Abstract |
Gold nanoparticles (Au NPs) with surface plasmonic resonance (SPR) effect and excellent internal electron transfer ability have widely been combined with semiconductors for photocatalysis. However, the in-depth effects of Au NPs in multicomponent photocatalysts have not been completely understood. Herein, ternary titanium oxide-gold-cadmium sulfide (TiO2-Au-CdS, TAC) photocatalysts, based on hierarchical TiO2 inverse opal photonic crystal structure with different Au NPs sizes have been designed to reveal the SPR effect and internal electron transfer of Au NPs in the presence of slow photon effect. It appears that the SPR effect and internal electron transfer ability of Au NPs, depending on their sizes, play a synergistic effect on the photocatalytic enhancement. The ternary TAC-10 photocatalyst with – 10 nm Au NPs demonstrates an unprecedented hydrogen evolution rate of 47.6 mmolh-1g 1 under visible-light, demonstrating- 48% enhancement comparing to the sample without slow photon effect. In particular, a 9.83% apparent quantum yield under 450 nm monochromatic light is achieved for TAC-10. A model is proposed and finite-difference time-domain (FDTD) simulations reveal the size influence of Au NPs in ternary TAC photocatalysts. This work suggests that the rational design of bifunctional Au NPs coupling with slow photon effect could largely promote hydrogen production from visible-light driven water splitting. (c) 2021 Elsevier Inc. All rights reserved. |
| 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 |
000704428600004 |
Publication Date |
2021-07-01 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0021-9797 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
4.233 |
Times cited |
|
Open Access |
Not_Open_Access |
| Notes |
|
Approved |
Most recent IF: 4.233 |
| Call Number |
UA @ admin @ c:irua:182531 |
Serial |
6886 |
| Permanent link to this record |
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| |
| Author |
Penders, A.; Konstantinovic, M.J.; Van Renterghem, W.; Bosch, R.W.; Schryvers, D. |
| Title |
TEM investigation of SCC crack tips in high Si stainless steel tapered specimens |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Corrosion Engineering Science And Technology |
Abbreviated Journal |
Corros Eng Sci Techn |
| Volume |
|
Issue |
|
Pages |
|
| Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
| Abstract |
The stress corrosion cracking (SCC) mechanism is investigated in high Si duplex stainless steel in a simulated PWR environment based on TEM analysis of FIB-extracted SCC crack tips. The microstructural investigation in the near vicinity of SCC crack tips illustrates a strain-rate dependence in SCC mechanisms. Detailed analysis of the crack tip morphology, that includes crack tip oxidation and surrounding deformation field, indicates the existence of an interplay between corrosion- and deformation-driven failure as a function of the strain rate. Slow strain-rate crack tips exhibit a narrow cleavage failure which can be linked to the film-induced failure mechanism, while rounded shaped crack tips for faster strain rates could be related to the strain-induced failure. As a result, two nominal strain-rate-dependent failure regimes dominated either by corrosion or deformation-driven cracking mechanisms can be distinguished. |
| 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 |
000695956400001 |
Publication Date |
2021-09-14 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
1478-422x |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
0.879 |
Times cited |
|
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: 0.879 |
| Call Number |
UA @ admin @ c:irua:181533 |
Serial |
6892 |
| Permanent link to this record |
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| |
| Author |
Sharafi, L.; Zarafshani, K.; Keshavarz, M.; Azadi, H.; Van Passel, S. |
| Title |
Farmers' decision to use drought early warning system in developing countries |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Science Of The Total Environment |
Abbreviated Journal |
Sci Total Environ |
| Volume |
758 |
Issue |
|
Pages |
142761 |
| Keywords |
A1 Journal article; Engineering Management (ENM) |
| Abstract |
Drought is a persistent, sluggish natural disaster in developing countries that has generated a financial burden and an unstable climate. Farmers should adopt early warning systems (EWS) in their strategies for monitoring drought to reduce its serious consequences. However, farmers in developing countries are reluctant to use EWS as their management strategies. Hence, the aim of this study was to investigate the decision of farmers to use climate knowledge through the model of farming activity in Kermanshah Township, Iran. A surveyor questionnaire was used to gather data from 370 wheat farmers using random sampling methods inmulti-stage clusters. Results revealed that the decision to use climate information is affected by personal factors, attitude towards climate information, objectives of using climate information, and external/physical farming factors. The result of this study has implications for drought management practitioners. To be specific, the results can aid policymakers to design early alert programs to minimize the risk of drought and thus move from conventional to climate smart agriculture. (C) 2020 Elsevier B.V. All rights reserved. |
| 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 |
000605623800001 |
Publication Date |
2020-10-05 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0048-9697 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
4.9 |
Times cited |
|
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: 4.9 |
| Call Number |
UA @ admin @ c:irua:176030 |
Serial |
6924 |
| Permanent link to this record |
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| 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. |
| 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. |
| 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 |
000749973500001 |
Publication Date |
2022-02-02 |
| 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 |
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 |
Bafekry, A.; Faraji, M.; Fadlallah, M.M.; Ziabari, A.A.; Khatibani, A.B.; Feghhi, S.A.H.; Ghergherehchi, M.; Gogova, D. |
| Title |
Adsorption of habitat and industry-relevant molecules on the MoSi₂N₄ monolayer |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Applied Surface Science |
Abbreviated Journal |
Appl Surf Sci |
| Volume |
564 |
Issue |
|
Pages |
150326 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
The adsorption of various environmental gas molecules, including H-2, N-2, CO, CO2, O-2, NO, NO2, SO2 H2O, H2S, NH3 and CH4, on the surface of the recently synthesized two dimensional MoSi2N4 (MSN) monolayer has been investigated by means of spin-polarized first-principles calculations. The most stable adsorption configuration, adsorption energy, and charge transfer have been computed. Due to the weak interaction between molecules studied with the MSN monolayer surface, the adsorption energy is small and does not yield any significant distortion of the MSN lattice, i.e., the interaction between the molecules and MSN monolayer surface is physisorption. We find that all molecules are physisorbed on the MSM surface with small charge transfer, acting as either charge acceptors or donors. The MSN monolayer is a semiconductor with an indirect band gap of 1.79 eV. Our theoretical estimations reveal that upon adsorption of H-2, N-2, CO, CO2, NO, H2O, H2S, NH3 and CH4 molecules, the semiconducting character of MSN monolayer is preserved and the band gap value is decreased to similar to 1.5 eV. However, the electronic properties of the MSN monolayer can be significantly altered by adsorption of O-2, NO and SO2, and a spin polarization with magnetic moments of 2, 1, 2 mu(B), respectively, can be introduced. Furthermore, we demonstrate that the band gap and the magnetic moment of adsorbed MSN monolayer can be significantly modulated by the concentration of NO and SO2 molecules. As the concentration of NO2 molecule increases, the magnetic moment increase from 1 mu(B) to 2 and 3 mu(B). In the case of the SO2 molecule with increasing of concentration, the band gap decreases from 1.2 eV to 1.1 and 0.9 eV. Obviously, our theoretical studies indicate that MSN monolayer-based sensor has a high application potential for O-2, NO, NO2 and SO2 detection. |
| 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 |
000675534500002 |
Publication Date |
2021-06-21 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0169-4332 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
3.387 |
Times cited |
|
Open Access |
Not_Open_Access |
| Notes |
|
Approved |
Most recent IF: 3.387 |
| Call Number |
UA @ admin @ c:irua:180421 |
Serial |
6970 |
| Permanent link to this record |
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| |
| Author |
Yayak, Y.O.; Sozen, Y.; Tan, F.; Gungen, D.; Gao, Q.; Kang, J.; Yagmurcukardes, M.; Sahin, H. |
| Title |
First-principles investigation of structural, Raman and electronic characteristics of single layer Ge3N4 |
Type |
A1 Journal article |
| Year |
2022 |
Publication |
Applied surface science |
Abbreviated Journal |
Appl Surf Sci |
| Volume |
572 |
Issue |
|
Pages |
151361 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
By means of density functional theory-based first-principle calculations, the structural, vibrational and electronic properties of single-layer Ge3N4 are investigated. Structural optimizations and phonon band dispersions reveal that single-layer ultrathin form of Ge3N4 possesses a dynamically stable buckled structure with large hexagonal holes. Predicted Raman spectrum of single-layer Ge3N4 indicates that the buckled holey structure of the material exhibits distinctive vibrational features. Electronic band dispersion calculations indicate the indirect band gap semiconducting nature of single-layer Ge3N4. It is also proposed that single-layer Ge3N4 forms type-II vertical heterostructures with various planar and puckered 2D materials except for single-layer GeSe which gives rise to a type-I band alignment. Moreover, the electronic properties of single-layer Ge3N4 are investigated under applied external in-plane strain. It is shown that while the indirect gap behavior of Ge3N4 is unchanged by the applied strain, the energy band gap increases (decreases) with tensile (compressive) strain. |
| 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 |
000723664000006 |
Publication Date |
2021-10-01 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
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Edition |
|
| ISSN |
0169-4332 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
6.7 |
Times cited |
|
Open Access |
Not_Open_Access |
| Notes |
|
Approved |
Most recent IF: 6.7 |
| Call Number |
UA @ admin @ c:irua:184752 |
Serial |
6993 |
| Permanent link to this record |
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| |
| 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. |
| 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 |
000663422800002 |
Publication Date |
2021-04-23 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| 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 |
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| |
| Author |
Bafekry, A.; Shahrokhi, M.; Yagmurcukardes, M.; Gogova, D.; Ghergherehchi, M.; Akgenc, B.; Feghhi, S.A.H. |
| Title |
Surface functionalization of the honeycomb structure of zinc antimonide (ZnSb) monolayer : a first-principles study |
Type |
A1 Journal article |
| Year |
2021 |
Publication |
Surface Science |
Abbreviated Journal |
Surf Sci |
| Volume |
707 |
Issue |
|
Pages |
121796 |
| Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
| Abstract |
Structural, electronic, optic and vibrational properties of Zinc antimonide (ZnSb) monolayers and their func-tionalized (semi-fluorinated and fully chlorinated) structures are investigated by means of the first-principles calculations. The phonon dispersion curves reveal the presence of imaginary frequencies and thus confirm the dynamical instability of ZnSb monolayer. The calculated electronic band structure corroborates the metallic character with fully-relativistic calculations. Moreover, we analyze the surface functionalization effect on the structural, vibrational, and electronic properties of the pristine ZnSb monolayer. The semi-fluorinated and fully-chlorinated ZnSb monolayers are shown to be dynamically stable in contrast to the ZnSb monolayer. At the same time, semi-fluorination and fully-chlorination of ZnSb monolayer could effectively modulate the metallic elec-tronic properties of pristine ZnSb. In addition, a magnetic metal to a nonmagnetic semiconductor transition with a band gap of 1 eV is achieved via fluorination, whereas a transition to a semiconducting state with 1.4 eV band gap is found via chlorination of the ZnSb monolayer. According to the optical properties analysis, the first ab-sorption peaks of the fluorinated-and chlorinated-ZnSb monolayers along the in-plane polarization are placed in the infrared range of spectrum, while they are in the middle ultraviolet for the out-of-plane polarization. Interestingly, the optically anisotropic behavior of these novel monolayers along the in-plane polarizations is highly desirable for design of polarization-sensitive photodetectors. The results of the calculations clearly proved that the tunable electronic properties of the ZnSb monolayer can be realized by chemical functionalization for application in the next generation nanoelectronic devices. |
| 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 |
000626633500001 |
Publication Date |
2020-12-31 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0039-6028 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
2.062 |
Times cited |
|
Open Access |
OpenAccess |
| Notes |
|
Approved |
Most recent IF: 2.062 |
| Call Number |
UA @ admin @ c:irua:177623 |
Serial |
7026 |
| Permanent link to this record |
