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–...
Autores principales: | , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Taylor & Francis
2014
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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. |
format | Online Article Text |
id | pubmed-5090535 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2014 |
publisher | Taylor & Francis |
record_format | MEDLINE/PubMed |
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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