First-principles study of electronic structures and stability of body-centered cubic Ti–Mo alloys by special quasirandom structures

The electronic structures and structural properties of body-centered cubic Ti–Mo alloys were studied by first-principles calculations. The special quasirandom structures (SQS) model was adopted to emulate the solid solution state of the alloys. The valence band electronic structures of Ti–Mo and Ti–...

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Autores principales: Sahara, Ryoji, Emura, Satoshi, Ii, Seiichiro, Ueda, Shigenori, Tsuchiya, Koichi
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Taylor & Francis 2014
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5090535/
https://www.ncbi.nlm.nih.gov/pubmed/27877690
http://dx.doi.org/10.1088/1468-6996/15/3/035014
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author Sahara, Ryoji
Emura, Satoshi
Ii, Seiichiro
Ueda, Shigenori
Tsuchiya, Koichi
author_facet Sahara, Ryoji
Emura, Satoshi
Ii, Seiichiro
Ueda, Shigenori
Tsuchiya, Koichi
author_sort Sahara, Ryoji
collection PubMed
description The electronic structures and structural properties of body-centered cubic Ti–Mo alloys were studied by first-principles calculations. The special quasirandom structures (SQS) model was adopted to emulate the solid solution state of the alloys. The valence band electronic structures of Ti–Mo and Ti–Mo–Fe alloys were measured by hard x-ray photoelectron spectroscopy. The structural parameters and valence band photoelectron spectra were calculated using first-principles calculations. The results obtained with the SQS models showed better agreement with the experimental results than those obtained using the conventional ordered structure models. This indicates that the SQS model is effective for predicting the various properties of solid solution alloys by means of first-principles calculations.
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spelling pubmed-50905352016-11-22 First-principles study of electronic structures and stability of body-centered cubic Ti–Mo alloys by special quasirandom structures Sahara, Ryoji Emura, Satoshi Ii, Seiichiro Ueda, Shigenori Tsuchiya, Koichi Sci Technol Adv Mater Papers The electronic structures and structural properties of body-centered cubic Ti–Mo alloys were studied by first-principles calculations. The special quasirandom structures (SQS) model was adopted to emulate the solid solution state of the alloys. The valence band electronic structures of Ti–Mo and Ti–Mo–Fe alloys were measured by hard x-ray photoelectron spectroscopy. The structural parameters and valence band photoelectron spectra were calculated using first-principles calculations. The results obtained with the SQS models showed better agreement with the experimental results than those obtained using the conventional ordered structure models. This indicates that the SQS model is effective for predicting the various properties of solid solution alloys by means of first-principles calculations. Taylor & Francis 2014-06-27 /pmc/articles/PMC5090535/ /pubmed/27877690 http://dx.doi.org/10.1088/1468-6996/15/3/035014 Text en © 2014 National Institute for Materials Science http://creativecommons.org/licenses/by/3.0/ Content from this work may be used under the terms of the Creative Commons Attribution 3.0 licence (http://creativecommons.org/licenses/by/3.0) . Any further distribution of this work must maintain attribution to the author(s) and the title of the work, journal citation and DOI.
spellingShingle Papers
Sahara, Ryoji
Emura, Satoshi
Ii, Seiichiro
Ueda, Shigenori
Tsuchiya, Koichi
First-principles study of electronic structures and stability of body-centered cubic Ti–Mo alloys by special quasirandom structures
title First-principles study of electronic structures and stability of body-centered cubic Ti–Mo alloys by special quasirandom structures
title_full First-principles study of electronic structures and stability of body-centered cubic Ti–Mo alloys by special quasirandom structures
title_fullStr First-principles study of electronic structures and stability of body-centered cubic Ti–Mo alloys by special quasirandom structures
title_full_unstemmed First-principles study of electronic structures and stability of body-centered cubic Ti–Mo alloys by special quasirandom structures
title_short First-principles study of electronic structures and stability of body-centered cubic Ti–Mo alloys by special quasirandom structures
title_sort first-principles study of electronic structures and stability of body-centered cubic ti–mo alloys by special quasirandom structures
topic Papers
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5090535/
https://www.ncbi.nlm.nih.gov/pubmed/27877690
http://dx.doi.org/10.1088/1468-6996/15/3/035014
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