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High-throughput modeling of atomic diffusion migration energy barrier of fcc metals
Feng, Yuchao; Liu, Min; Shi, Yongpeng; Ma, Hui; Li, Dianzhong; Li, Yiyi; Lu, Lei; Chen, Xingqiu
2019-06-01
Source PublicationPROGRESS IN NATURAL SCIENCE-MATERIALS INTERNATIONAL
ISSN1002-0071
Volume29Issue:3Pages:341-348
AbstractIn 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.
Indexed BySCI
Language英语
WOS IDWOS:000482877200014
PublisherELSEVIER SCIENCE INC
Citation statistics
Cited Times:1[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/81024
Collection中国科学院金属研究所
Recommended Citation
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.
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