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	A tungsten-rhenium interatomic potential for point defect studies
	Setyawan, Wahyu1; Gao, Ning2; Kurtz, Richard J.1
刊名	JOURNAL OF APPLIED PHYSICS
	2018-05-28
卷号	123期号:20页码:11
ISSN号	0021-8979
DOI	10.1063/1.5030113
通讯作者	Setyawan, Wahyu(wahyu.setyawan@pnnl.gov)
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.
收录类别	SCI
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
WOS研究方向	Physics
WOS类目	Physics, Applied
语种	英语
出版者	AMER INST PHYSICS
WOS记录号	WOS:000433977200030
内容类型	期刊论文
URI标识	http://www.corc.org.cn/handle/1471x/2557835
专题	寒区旱区环境与工程研究所
通讯作者	Setyawan, Wahyu
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(20):11.
APA	Setyawan, Wahyu,Gao, Ning,&Kurtz, Richard J..(2018).A tungsten-rhenium interatomic potential for point defect studies.JOURNAL OF APPLIED PHYSICS,123(20),11.
MLA	Setyawan, Wahyu,et al."A tungsten-rhenium interatomic potential for point defect studies".JOURNAL OF APPLIED PHYSICS 123.20(2018):11.

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