Temperature dependent elastic constants for crystals with arbitrary symmetry: Combined first principles and continuum elasticity theory

Tianjiao Shao, Bin Wen, Roderick Melnik, Shan Yao, Yoshiyuki Kawazoe, Yongjun Tian

Research output: Contribution to journalArticle

27 Citations (Scopus)

Abstract

To study temperature dependent elastic constants, a new computational method is proposed by combining continuum elasticity theory and first principles calculations. A Gibbs free energy function with one variable with respect to strain at given temperature and pressure was derived; hence, the minimization of the Gibbs free energy with respect to temperature and lattice parameters can be put into effective operation by using first principles. Therefore, with this new theory, anisotropic thermal expansion and temperature dependent elastic constants can be obtained for crystals with arbitrary symmetry. In addition, we apply our method to hexagonal beryllium, hexagonal diamond, and cubic diamond to illustrate its general applicability.

Original languageEnglish
Article number083525
JournalJournal of Applied Physics
Volume111
Issue number8
DOIs
Publication statusPublished - 2012 Apr 15

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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