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Development of the interatomic potentials for W-Ta system

文献类型：期刊论文

作者Gao, Fei1,3; Chen, Yangchun4; Fang, Jingzhong4; Liu, Lixia3; Hu, Wangyu3; Gao, Ning2; Deng, Huiqiu4
刊名COMPUTATIONAL MATERIALS SCIENCE
出版日期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
DOI10.1016/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.
WOS关键词EQUATION-OF-STATE ; ATOM-PROBE TOMOGRAPHY ; ION-IRRADIATION ; LOW-ENERGY ; PLASMA IRRADIATION ; TUNGSTEN SURFACE ; AB-INITIO ; RE ; ALLOYS ; 1ST-PRINCIPLES
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研究方向Materials Science
语种英语
WOS记录号WOS:000466367000010
出版者ELSEVIER SCIENCE BV
资助机构National Key R&D Program of China ; National Natural Science Foundation of China
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.

入库方式： OAI收割

来源：近代物理研究所

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