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
N1 - Funding Information:
This work was supported by the National Natural Science Foundation of China (Grant Nos. 51121061 and 51131002) and the Program for New Century Excellent Talents in Universities of China (NCET-07-0139). R.M. acknowledges the support from the NSERC and CRC programs, Canada. The authors also acknowledge the staff of the Center for Computational Materials Science, Institute for Materials Research, Tohoku University, for computer use.
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.
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U2 - 10.1063/1.4704698
DO - 10.1063/1.4704698
M3 - Article
AN - SCOPUS:84860502313
VL - 111
JO - Journal of Applied Physics
JF - Journal of Applied Physics
SN - 0021-8979
IS - 8
M1 - 083525
ER -