New interatomic potentials of W, Re and W-Re alloy for radiation defects

doi:10.1016/j.jnucmat.2018.01.059

	New interatomic potentials of W, Re and W-Re alloy for radiation defects
	Chen, Yangchun 1,2; Li, Yu-Hao 3; Gao, Ning 4; Zhou, Hong-Bo 3; Hu, Wangyu 2; Lu, Guang-Hong 3; Gao, Fei 2,5; Deng, Huiqiu 1,2
刊名	JOURNAL OF NUCLEAR MATERIALS
	2018-04-15
卷号	502 页码:141-153
关键词	W-Re alloy Empirical potentials Radiation defects Molecular dynamics simulation
ISSN号	0022-3115
DOI	10.1016/j.jnucmat.2018.01.059
英文摘要	Tungsten (W) and W-based alloys have been considered as promising candidates for plasma-facing materials (PFMs) in future fusion reactors. The formation of rhenium (Re)-rich clusters and intermetallic phases due to high energy neutron irradiation and transmutations significantly induces the hardening and embrittlement of W. In order to better understand these phenomena, in the present work, new interatomic potentials of W-W, Re-Re and W-Re, suitable for description of radiation defects in such alloys, have been developed. The fitted potentials not only reproduce the results of the formation energy, binding energy and migration energy of various radiation defects and the physical properties from the extended database obtained from DFT calculations, but also predict well the relative stability of different interstitial dislocation loops in W, as reported in experiments. These potentials are applicable for describing the evolution of defects in W and W-Re alloys, thus providing a possibility for the detailed understanding of the precipitation mechanism of Re in W under irradiation. (c) 2018 Elsevier B.V. All rights reserved.
资助项目	National Natural Science Foundation of China[51771073] ; National Natural Science Foundation of China[11675230] ; National Natural Science Foundation of China[11675011] ; National Natural Science Foundation of China[11375242]
WOS关键词	NEUTRON-IRRADIATED TUNGSTEN ; EMBEDDED-ATOM POTENTIALS ; AB-INITIO ; MICROSTRUCTURAL DEVELOPMENT ; TRANSITION-METALS ; PROBE TOMOGRAPHY ; FUSION-REACTORS ; RHENIUM ALLOYS ; HCP METALS ; 1ST-PRINCIPLES
WOS研究方向	Materials Science ; Nuclear Science & Technology
语种	英语
出版者	ELSEVIER SCIENCE BV
WOS记录号	WOS:000427676700016
资助机构	National Natural Science Foundation of China
内容类型	期刊论文
源URL	[http://119.78.100.186/handle/113462/47396]
专题	中国科学院近代物理研究所
通讯作者	Gao, Ning; Deng, Huiqiu
作者单位	1.Hunan Univ, Dept Appl Phys, Sch Phys & Elect, Changsha 410082, Hunan, Peoples R China 2.Hunan Univ, Coll Mat Sci & Engn, Changsha 410082, Hunan, Peoples R China 3.Beihang Univ, Dept Phys, Beijing 100191, Peoples R China 4.Chinese Acad Sci, Inst Modern Phys, Lab Adv Nucl Mat, Lanzhou 730000, Gansu, Peoples R China 5.Univ Michigan, Dept Nucl Engn & Radiol Sci, Ann Arbor, MI 48109 USA
推荐引用方式 GB/T 7714	Chen, Yangchun,Li, Yu-Hao,Gao, Ning,et al. New interatomic potentials of W, Re and W-Re alloy for radiation defects[J]. JOURNAL OF NUCLEAR MATERIALS,2018,502:141-153.
APA	Chen, Yangchun.,Li, Yu-Hao.,Gao, Ning.,Zhou, Hong-Bo.,Hu, Wangyu.,...&Deng, Huiqiu.(2018).New interatomic potentials of W, Re and W-Re alloy for radiation defects.JOURNAL OF NUCLEAR MATERIALS,502,141-153.
MLA	Chen, Yangchun,et al."New interatomic potentials of W, Re and W-Re alloy for radiation defects".JOURNAL OF NUCLEAR MATERIALS 502(2018):141-153.