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Pressure Effect on Elastic Constants and Related Properties of Ti(3)Al Intermetallic Compound: A First-Principles Study

Using first-principles calculations based on density functional theory, the elastic constants and some of the related physical quantities, such as the bulk, shear, and Young’s moduli, Poisson’s ratio, anisotropic factor, acoustic velocity, minimum thermal conductivity, and Debye temperature, are rep...

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Detalles Bibliográficos
Autores principales: Zeng, Xianshi, Peng, Rufang, Yu, Yanlin, Hu, Zuofu, Wen, Yufeng, Song, Lin
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2018
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6213344/
https://www.ncbi.nlm.nih.gov/pubmed/30336643
http://dx.doi.org/10.3390/ma11102015
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author Zeng, Xianshi
Peng, Rufang
Yu, Yanlin
Hu, Zuofu
Wen, Yufeng
Song, Lin
author_facet Zeng, Xianshi
Peng, Rufang
Yu, Yanlin
Hu, Zuofu
Wen, Yufeng
Song, Lin
author_sort Zeng, Xianshi
collection PubMed
description Using first-principles calculations based on density functional theory, the elastic constants and some of the related physical quantities, such as the bulk, shear, and Young’s moduli, Poisson’s ratio, anisotropic factor, acoustic velocity, minimum thermal conductivity, and Debye temperature, are reported in this paper for the hexagonal intermetallic compound Ti [Formula: see text] Al. The obtained results are well consistent with the available experimental and theoretical data. The effect of pressure on all studied parameters was investigated. By the mechanical stability criteria under isotropic pressure, it is predicted that the compound is mechanically unstable at pressures above 71.4 GPa. Its ductility, anisotropy, and Debye temperature are enhanced with pressure.
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spelling pubmed-62133442018-11-14 Pressure Effect on Elastic Constants and Related Properties of Ti(3)Al Intermetallic Compound: A First-Principles Study Zeng, Xianshi Peng, Rufang Yu, Yanlin Hu, Zuofu Wen, Yufeng Song, Lin Materials (Basel) Article Using first-principles calculations based on density functional theory, the elastic constants and some of the related physical quantities, such as the bulk, shear, and Young’s moduli, Poisson’s ratio, anisotropic factor, acoustic velocity, minimum thermal conductivity, and Debye temperature, are reported in this paper for the hexagonal intermetallic compound Ti [Formula: see text] Al. The obtained results are well consistent with the available experimental and theoretical data. The effect of pressure on all studied parameters was investigated. By the mechanical stability criteria under isotropic pressure, it is predicted that the compound is mechanically unstable at pressures above 71.4 GPa. Its ductility, anisotropy, and Debye temperature are enhanced with pressure. MDPI 2018-10-17 /pmc/articles/PMC6213344/ /pubmed/30336643 http://dx.doi.org/10.3390/ma11102015 Text en © 2018 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Zeng, Xianshi
Peng, Rufang
Yu, Yanlin
Hu, Zuofu
Wen, Yufeng
Song, Lin
Pressure Effect on Elastic Constants and Related Properties of Ti(3)Al Intermetallic Compound: A First-Principles Study
title Pressure Effect on Elastic Constants and Related Properties of Ti(3)Al Intermetallic Compound: A First-Principles Study
title_full Pressure Effect on Elastic Constants and Related Properties of Ti(3)Al Intermetallic Compound: A First-Principles Study
title_fullStr Pressure Effect on Elastic Constants and Related Properties of Ti(3)Al Intermetallic Compound: A First-Principles Study
title_full_unstemmed Pressure Effect on Elastic Constants and Related Properties of Ti(3)Al Intermetallic Compound: A First-Principles Study
title_short Pressure Effect on Elastic Constants and Related Properties of Ti(3)Al Intermetallic Compound: A First-Principles Study
title_sort pressure effect on elastic constants and related properties of ti(3)al intermetallic compound: a first-principles study
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6213344/
https://www.ncbi.nlm.nih.gov/pubmed/30336643
http://dx.doi.org/10.3390/ma11102015
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