Prediction on temperature dependent elastic constants of "soft" metal Al by AIMD and QHA

doi:10.1016/j.jmst.2019.11.029

IMR OpenIR

	Prediction on temperature dependent elastic constants of "soft" metal Al by AIMD and QHA
	Zhang, Haijun 1,2; Li, Chenhui 3; Djemia, Philippe 3; Yang, Rui 1; Hu, Qingmiao 1
通讯作者	Hu, Qingmiao(qmhu@imr.ac.cn)
	2020-05-15
发表期刊	JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY
ISSN	1005-0302
卷号	45 页码:92-97
摘要	First-principles methods based on density functional theory (DFT) are nowadays routinely applied to calculate the elastic constants of materials at temperature of 0 K. Nevertheless, the first-principles calculations of elastic constants at finite temperature are not straightforward. In the present work, the feasibility of the ab initio molecular dynamic (AIMD) method in calculations of the temperature dependent elastic constants of relatively "soft" metals, taking face centered cubic (FCC) aluminum (Al) as example, is explored. The AIMD calculations are performed with carefully selected strain tensors and strain magnitude. In parallel with the AIMD calculations, first-principles calculations with the quasiharmonic approximation (QHA) are performed as well. We show that all three independent elastic constant components (C-11, C-12 and C-44) of Al from both the AIMD and QHA calculations decrease with increasing temperature T, in good agreement with those from experimental measurements. Our work allows us to quantify the individual contributions of the volume expansion, lattice vibration (excluding those contributed to the volume expansion), and electronic temperature effects to the temperature induced variation of the elastic constants. For Al with stable FCC crystal structure, the volume expansion effect contributes the major part (about 75%similar to 80%) in the temperature induced variation of the elastic constants. The contribution of the lattice vibration is minor (about 20%similar to 25%) while the electronic temperature effect is negligible. Although the elastic constants soften with increasing temperature, FCC Al satisfies the Born elastic stability criteria with temperature up to the experimental melting point. (C) 2020 Published by Elsevier Ltd on behalf of The editorial office of Journal of Materials Science & Technology.
关键词	Elastic constant First-principle Molecular dynamics Vibration Aluminum
资助者	National Key Research and Development Program of China ; National Nature Science Foundation of China ; National Key Basic Research Program
DOI	10.1016/j.jmst.2019.11.029
收录类别	SCI
语种	英语
资助项目	National Key Research and Development Program of China[2016YFB0701301] ; National Nature Science Foundation of China[91860107] ; National Key Basic Research Program[2014CB644001]
WOS研究方向	Materials Science ; Metallurgy & Metallurgical Engineering
WOS类目	Materials Science, Multidisciplinary ; Metallurgy & Metallurgical Engineering
WOS记录号	WOS:000526956200010
出版者	JOURNAL MATER SCI TECHNOL
引用统计	被引频次：13[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/321006/138580
专题	中国科学院金属研究所
通讯作者	Hu, Qingmiao
作者单位	1.Chinese Acad Sci, Inst Met Res, Wenhua Rd 72, Shenyang 110016, Peoples R China 2.Univ Sci & Technol China, Sch Mat Sci & Engn, Jinzhai Rd 96, Hefei 230026, Peoples R China 3.Univ Paris 13, Sorbonne Paris Cite, LSPM CNRS3407, F-93430 Villetaneuse, France
推荐引用方式 GB/T 7714	Zhang, Haijun,Li, Chenhui,Djemia, Philippe,et al. Prediction on temperature dependent elastic constants of "soft" metal Al by AIMD and QHA[J]. JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY,2020,45:92-97.
APA	Zhang, Haijun,Li, Chenhui,Djemia, Philippe,Yang, Rui,&Hu, Qingmiao.(2020).Prediction on temperature dependent elastic constants of "soft" metal Al by AIMD and QHA.JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY,45,92-97.
MLA	Zhang, Haijun,et al."Prediction on temperature dependent elastic constants of "soft" metal Al by AIMD and QHA".JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY 45(2020):92-97.