High-throughput modeling of atomic diffusion migration energy barrier of fcc metals

doi:10.1016/j.pnsc.2019.02.007

IMR OpenIR

	High-throughput modeling of atomic diffusion migration energy barrier of fcc metals
	Feng, Yuchao 1,2; Liu, Min 1,2; Shi, Yongpeng 1,2; Ma, Hui 1; Li, Dianzhong 1; Li, Yiyi 1; Lu, Lei 1; Chen, Xingqiu 1
通讯作者	Chen, Xingqiu(xingqiu.chen@imr.ac.cn)
	2019-06-01
发表期刊	PROGRESS IN NATURAL SCIENCE-MATERIALS INTERNATIONAL
ISSN	1002-0071
卷号	29 期号:3 页码:341-348
摘要	In crystalline solids, to computationally determine atomic migration energy barrier is a highly time consuming challenge within the framework of Density Functional Theory (DFT). Through first-principle calculations, here we have proposed a simple, high-throughput formula to fast, effectively calculate atomic migration energy barrier for fcc metals through three basic parameters of materials, the equilibrium volume (V-0), the bulk modulus (B-0) and the Poisson's ratio (nu). This formula is useful not only for the ideal strain-free lattices but also for the uniaxially strained lattices. It has been further validated by a series of fcc metals when compared with both available experimental or theoretical data and DFT-derived data obtained by Nudged Elastic Band (NEB) method. Moreover, we have investigated the effect of uniaxial deformation on the diffusion behavior of vacancy in fcc metals. Our calculations revealed that in fcc metals under uniaxial tensile deformation, vacancy prefers to diffuse along the direction that is perpendicular to the uniaxial tensile deformation.
资助者	National Science Fund for Distinguished Young Scholars ; National Natural Science Foundation of China ; Science Challenging Project
DOI	10.1016/j.pnsc.2019.02.007
收录类别	SCI
语种	英语
资助项目	National Science Fund for Distinguished Young Scholars[51725103] ; National Natural Science Foundation of China[51671193] ; National Natural Science Foundation of China[51474202] ; Science Challenging Project[TZ2016004]
WOS研究方向	Materials Science ; Science & Technology - Other Topics
WOS类目	Materials Science, Multidisciplinary ; Multidisciplinary Sciences
WOS记录号	WOS:000482877200014
出版者	ELSEVIER SCIENCE INC
引用统计	被引频次：19[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/321006/135153
专题	中国科学院金属研究所
通讯作者	Chen, Xingqiu
作者单位	1.Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Liaoning, Peoples R China 2.Univ Sci & Technol China, Sch Mat Sci & Engn, Shenyang 110016, Liaoning, Peoples R China
推荐引用方式 GB/T 7714	Feng, Yuchao,Liu, Min,Shi, Yongpeng,et al. High-throughput modeling of atomic diffusion migration energy barrier of fcc metals[J]. PROGRESS IN NATURAL SCIENCE-MATERIALS INTERNATIONAL,2019,29(3):341-348.
APA	Feng, Yuchao.,Liu, Min.,Shi, Yongpeng.,Ma, Hui.,Li, Dianzhong.,...&Chen, Xingqiu.(2019).High-throughput modeling of atomic diffusion migration energy barrier of fcc metals.PROGRESS IN NATURAL SCIENCE-MATERIALS INTERNATIONAL,29(3),341-348.
MLA	Feng, Yuchao,et al."High-throughput modeling of atomic diffusion migration energy barrier of fcc metals".PROGRESS IN NATURAL SCIENCE-MATERIALS INTERNATIONAL 29.3(2019):341-348.