TY - JOUR

T1 - Temperature dependent elastic constants for crystals with arbitrary symmetry

T2 - Combined first principles and continuum elasticity theory

AU - Shao, Tianjiao

AU - Wen, Bin

AU - Melnik, Roderick

AU - Yao, Shan

AU - Kawazoe, Yoshiyuki

AU - Tian, Yongjun

PY - 2012/4/15

Y1 - 2012/4/15

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=84860502313&partnerID=8YFLogxK

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U2 - 10.1063/1.4704698

DO - 10.1063/1.4704698

M3 - Article

AN - SCOPUS:84860502313

SN - 0021-8979

VL - 111

JO - Journal of Applied Physics

JF - Journal of Applied Physics

IS - 8

M1 - 083525

ER -