Development of the interatomic potentials for W-Ta system

doi:10.1016/j.commatsci.2019.03.021

	Development of the interatomic potentials for W-Ta system
	Gao, Fei 1,3; Chen, Yangchun 4; Fang, Jingzhong 4; Liu, Lixia 3; Hu, Wangyu 3; Gao, Ning 2; Deng, Huiqiu 4
刊名	COMPUTATIONAL MATERIALS SCIENCE
	2019-06-01
卷号	163 页码:91-99
关键词	W-Ta Interatomic potential Radiation defects Molecular dynamics simulation
ISSN号	0927-0256
DOI	10.1016/j.commatsci.2019.03.021
通讯作者	Deng, Huiqiu(hqdeng@hnu.edu.cn)
英文摘要	Tungsten (W) and W-based alloys are regarded as the most promising candidates for plasma facing materials (PFMs) in future fusion reactors. In this work, new interatomic potentials for Ta element and W-Ta alloy have been developed based on the Finnis-Sinclair formalism, in combination with our previously developed potential for W. The potential parameters for Ta were determined by fitting to a set of experimental and first-principles data, including lattice constant, cohesive energy, elastic constants, point defects formation energies and Rose's equation of state for the bcc lattice. The W-Ta cross parameters were fitted to the first-principles data of the formation energies and binding energies of Ta atom with different point defects in bulk W. The present potentials not only reproduce some important physical properties of various point defects, but also predict the non-degenerate/compact core structure of the 1/2 <1 1 1> screw dislocation in bulk Ta, which is the same as DFT calculations. The developed potentials were expected to be suitable for atomistic simulations of point defects evolution in Ta and W-Ta binary alloys.
资助项目	National Key R&D Program of China[2018YFE0308101] ; National Natural Science Foundation of China[51771073] ; National Natural Science Foundation of China[11675230] ; National Natural Science Foundation of China[11375242]
WOS关键词	EQUATION-OF-STATE ; ATOM-PROBE TOMOGRAPHY ; ION-IRRADIATION ; LOW-ENERGY ; PLASMA IRRADIATION ; TUNGSTEN SURFACE ; AB-INITIO ; RE ; ALLOYS ; 1ST-PRINCIPLES
WOS研究方向	Materials Science
语种	英语
出版者	ELSEVIER SCIENCE BV
WOS记录号	WOS:000466367000010
资助机构	National Key R&D Program of China ; National Natural Science Foundation of China
内容类型	期刊论文
源URL	[http://119.78.100.186/handle/113462/133262]
专题	中国科学院近代物理研究所
通讯作者	Deng, Huiqiu
作者单位	1.Univ Michigan, Dept Nucl Engn & Radiol Sci, Ann Arbor, MI 48109 USA 2.Chinese Acad Sci, Inst Modem Phys, Lanzhou 730000, Gansu, Peoples R China 3.Hunan Univ, Coll Mat Sci & Engn, Changsha 410082, Hunan, Peoples R China 4.Hunan Univ, Sch Phys & Elect, Changsha 410082, Hunan, Peoples R China
推荐引用方式 GB/T 7714	Gao, Fei,Chen, Yangchun,Fang, Jingzhong,et al. Development of the interatomic potentials for W-Ta system[J]. COMPUTATIONAL MATERIALS SCIENCE,2019,163:91-99.
APA	Gao, Fei.,Chen, Yangchun.,Fang, Jingzhong.,Liu, Lixia.,Hu, Wangyu.,...&Deng, Huiqiu.(2019).Development of the interatomic potentials for W-Ta system.COMPUTATIONAL MATERIALS SCIENCE,163,91-99.
MLA	Gao, Fei,et al."Development of the interatomic potentials for W-Ta system".COMPUTATIONAL MATERIALS SCIENCE 163(2019):91-99.