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

IMR OpenIR

	Accurate calculations of the high-pressure elastic constants based on the first-principles
	Wang Chen-Ju; Gu Jian-Bing; Kuang Xiao-Yu; Yang Xiang-Dong; scu_kxy@163.com
	2015
发表期刊	CHINESE PHYSICS B
ISSN	1674-1056
卷号	24 期号:8 页码:-
摘要	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.
部门归属	[wang chen-ju ; kuang xiao-yu ; yang xiang-dong] sichuan univ, inst atom & mol phys, chengdu 610065, peoples r china ; [gu jian-bing] sichuan univ, coll phys sci & technol, chengdu 610064, peoples r china ; [kuang xiao-yu] chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china
关键词	Accurate Calculation Elastic Constants High-pressure First-principles
资助者	National Natural Science Foundation of China [11274235]; Young Scientist Fund of the National Natural Science Foundation of China [11104190]; Doctoral Education Fund of Education Ministry of China [20100181110086, 20110181120112]
收录类别	sci
语种	英语
WOS记录号	WOS:000361906000054
引用统计	被引频次：3[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/74608
专题	中国科学院金属研究所
通讯作者	scu_kxy@163.com
推荐引用方式 GB/T 7714	Wang Chen-Ju,Gu Jian-Bing,Kuang Xiao-Yu,et al. Accurate calculations of the high-pressure elastic constants based on the first-principles[J]. CHINESE PHYSICS B,2015,24(8):-.
APA	Wang Chen-Ju,Gu Jian-Bing,Kuang Xiao-Yu,Yang Xiang-Dong,&scu_kxy@163.com.(2015).Accurate calculations of the high-pressure elastic constants based on the first-principles.CHINESE PHYSICS B,24(8),-.
MLA	Wang Chen-Ju,et al."Accurate calculations of the high-pressure elastic constants based on the first-principles".CHINESE PHYSICS B 24.8(2015):-.