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

Uri Argaman, Guy Makov

Research output: Contribution to journalArticlepeer-review

4 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 languageEnglish
Article number109917
JournalComputational Materials Science
Volume184
DOIs
StatePublished - 1 Nov 2020

Keywords

  • Elastic constants
  • Phonons
  • Quasi Harmonic approximation
  • Ti

ASJC Scopus subject areas

  • Computer Science (all)
  • Chemistry (all)
  • Materials Science (all)
  • Mechanics of Materials
  • Physics and Astronomy (all)
  • Computational Mathematics

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