| High-throughput modeling of atomic diffusion migration energy barrier of fcc metals | |
| Feng, Yuchao1,2; Liu, Min1,2; Shi, Yongpeng1,2; Ma, Hui1; Li, Dianzhong1; Li, Yiyi1; Lu, Lei1; Chen, Xingqiu1 | |
| Corresponding Author | Chen, Xingqiu(xingqiu.chen@imr.ac.cn) |
| 2019-06-01 | |
| Source Publication | PROGRESS IN NATURAL SCIENCE-MATERIALS INTERNATIONAL
 |
| ISSN | 1002-0071 |
| Volume | 29Issue:3Pages:341-348 |
| Abstract | 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. |
| Funding Organization | National Science Fund for Distinguished Young Scholars ; National Natural Science Foundation of China ; Science Challenging Project |
| DOI | 10.1016/j.pnsc.2019.02.007 |
| Indexed By | SCI |
| Language | 英语 |
| Funding Project | 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 Research Area | Materials Science ; Science & Technology - Other Topics |
| WOS Subject | Materials Science, Multidisciplinary ; Multidisciplinary Sciences |
| WOS ID | WOS:000482877200014 |
| Publisher | ELSEVIER SCIENCE INC |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.imr.ac.cn/handle/321006/135149 |
| Collection | 中国科学院金属研究所 |
| Corresponding Author | Chen, Xingqiu |
| Affiliation | 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 |
| 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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