Accurate calculations of the high-pressure elastic constants based on the first-principles

doi:10.1088/1674-1056/24/8/086201

Abstract The energy term corresponding to the first order of the strain in Taylor series expansion of the energy with respect to strain is always ignored when high-pressure elastic constants are calculated. Whether the modus operandi would affect the results of the high-pressure elastic constants is still unsolved. To clarify this query, we calculate the high-pressure elastic constants of tantalum and rhenium when the energy term mentioned above is considered and neglected, respectively. Results show that the neglect of the energy term corresponding to the first order of the strain indeed would influence the veracity of the high-pressure elastic constants, and this influence becomes larger with pressure increasing. Therefore, the energy term corresponding to the first-order of the strain should be considered when the high-pressure elastic constants are calculated.

Keywords: accurate calculation elastic constants high-pressure first-principles

Received: 14 December 2014
Revised: 26 February 2015
Accepted manuscript online:

PACS:	62.20.D-	(Elasticity)
	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)
	71.15.Nc	(Total energy and cohesive energy calculations)

Fund: Project supported by the National Natural Science Foundation of China (Grant No. 11274235), the Young Scientist Fund of the National Natural Science Foundation of China (Grant No. 11104190), and the Doctoral Education Fund of Education Ministry of China (Grant Nos. 20100181110086 and 20110181120112).

Corresponding Authors: Kuang Xiao-Yu
E-mail: scu_kxy@163.com

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Wang Chen-Ju (王臣菊), Gu Jian-Bing (顾建兵), Kuang Xiao-Yu (邝小渝), Yang Xiang-Dong (杨向东) Accurate calculations of the high-pressure elastic constants based on the first-principles 2015 Chin. Phys. B 24 086201

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Accurate calculations of the high-pressure elastic constants based on the first-principles

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