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A tungsten-rhenium interatomic potential for point defect studies

文献类型：期刊论文

作者Setyawan, Wahyu1; Gao, Ning2; Kurtz, Richard J.1
刊名JOURNAL OF APPLIED PHYSICS
出版日期2018-05-28
卷号123页码:205102
ISSN号0021-8979
DOI10.1063/1.5030113
英文摘要A tungsten-rhenium (W-Re) classical interatomic potential is developed within the embedded atom method interaction framework. A force-matching method is employed to fit the potential to ab initio forces, energies, and stresses. Simulated annealing is combined with the conjugate gradient technique to search for an optimum potential from over 1000 initial trial sets. The potential is designed for studying point defects in W-Re systems. It gives good predictions of the formation energies of Re defects in W and the binding energies of W self-interstitial clusters with Re. The potential is further evaluated for describing the formation energy of structures in the sigma and chi intermetallic phases. The predicted convex-hulls of formation energy are in excellent agreement with ab initio data. In pure Re, the potential can reproduce the formation energies of vacancies and self-interstitial defects sufficiently accurately and gives the correct ground state self-interstitial configuration. Furthermore, by including liquid structures in the fit, the potential yields a Re melting temperature (3130 K) that is close to the experimental value (3459 K). Published by AIP Publishing.
WOS关键词GENERALIZED GRADIENT APPROXIMATION ; FUSION POWER-PLANTS ; NEUTRON-IRRADIATION ; AB-INITIO ; TRANSITION-METALS ; 1ST-PRINCIPLES CALCULATIONS ; ATOMISTIC SIMULATION ; MOLECULAR-DYNAMICS ; RADIATION DEFECTS ; TRANSMUTATION
资助项目National Natural Science Foundation of China[11675230] ; National Natural Science Foundation of China[11375242]
WOS研究方向Physics
语种英语
WOS记录号WOS:000433977200030
出版者AMER INST PHYSICS
源URL[http://119.78.100.186/handle/113462/56822]  
专题中国科学院近代物理研究所
作者单位1.Pacific Northwest Natl Lab, Richland, WA 99352 USA
2.Chinese Acad Sci, Inst Modern Phys, Lanzhou, Gansu, Peoples R China
推荐引用方式
GB/T 7714		 Setyawan, Wahyu,Gao, Ning,Kurtz, Richard J.. A tungsten-rhenium interatomic potential for point defect studies[J]. JOURNAL OF APPLIED PHYSICS,2018,123:205102.
APA Setyawan, Wahyu,Gao, Ning,&Kurtz, Richard J..(2018).A tungsten-rhenium interatomic potential for point defect studies.JOURNAL OF APPLIED PHYSICS,123,205102.
MLA Setyawan, Wahyu,et al."A tungsten-rhenium interatomic potential for point defect studies".JOURNAL OF APPLIED PHYSICS 123(2018):205102.

入库方式： OAI收割

来源：近代物理研究所

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