First-principles study of the temperature dependence of the elastic constants of hcp titanium

Uri Argaman; Guy Makov

doi:10.1016/j.commatsci.2020.109917

First-principles study of the temperature dependence of the elastic constants of hcp titanium

Uri Argaman, Guy Makov

Department of Materials Engineering

Research output: Contribution to journal › Article › peer-review

14 Scopus citations

Abstract

For the hcp metal titanium, the elastic constants show pronounced change with temperature. In particular, the elastic constant C₁₂ exhibits an increase with temperature and C₁₃ is approximately independent of temperature. In this study we calculate the elastic constants for hcp titanium in a first principles anisotropic quasi-harmonic approach which includes calculations of the phonon spectra as a function of strain. The temperature dependence of the elastic constants is obtained in agreement with the experiment with the exception of C₁₃.

Original language	English
Article number	109917
Journal	Computational Materials Science
Volume	184
DOIs	https://doi.org/10.1016/j.commatsci.2020.109917
State	Published - 1 Nov 2020

Keywords

Elastic constants
Phonons
Quasi Harmonic approximation
Ti

ASJC Scopus subject areas

General Computer Science
General Chemistry
General Materials Science
Mechanics of Materials
General Physics and Astronomy
Computational Mathematics

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10.1016/j.commatsci.2020.109917

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title = "First-principles study of the temperature dependence of the elastic constants of hcp titanium",

abstract = "For the hcp metal titanium, the elastic constants show pronounced change with temperature. In particular, the elastic constant C12 exhibits an increase with temperature and C13 is approximately independent of temperature. In this study we calculate the elastic constants for hcp titanium in a first principles anisotropic quasi-harmonic approach which includes calculations of the phonon spectra as a function of strain. The temperature dependence of the elastic constants is obtained in agreement with the experiment with the exception of C13.",

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AU - Argaman, Uri

AU - Makov, Guy

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N2 - For the hcp metal titanium, the elastic constants show pronounced change with temperature. In particular, the elastic constant C12 exhibits an increase with temperature and C13 is approximately independent of temperature. In this study we calculate the elastic constants for hcp titanium in a first principles anisotropic quasi-harmonic approach which includes calculations of the phonon spectra as a function of strain. The temperature dependence of the elastic constants is obtained in agreement with the experiment with the exception of C13.

AB - For the hcp metal titanium, the elastic constants show pronounced change with temperature. In particular, the elastic constant C12 exhibits an increase with temperature and C13 is approximately independent of temperature. In this study we calculate the elastic constants for hcp titanium in a first principles anisotropic quasi-harmonic approach which includes calculations of the phonon spectra as a function of strain. The temperature dependence of the elastic constants is obtained in agreement with the experiment with the exception of C13.

KW - Elastic constants

KW - Phonons

KW - Quasi Harmonic approximation

KW - Ti

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First-principles study of the temperature dependence of the elastic constants of hcp titanium

Abstract

Keywords

ASJC Scopus subject areas

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