Interatomic potentials of W-V and W-Mo binary systems for point defects studies

doi:10.1016/j.jnucmat.2020.152020

	Interatomic potentials of W-V and W-Mo binary systems for point defects studies
	Chen, Yangchun 5; Liao, Xichuan 1; Gao, Ning 2,4,6; Hu, Wangyu 1; Gao, Fei 3; Deng, Huiqiu 5
刊名	JOURNAL OF NUCLEAR MATERIALS
	2020-04-01
卷号	531 页码:13
关键词	W-V W-Mo Interatomic potentials Point defects Molecular dynamics simulation
ISSN号	0022-3115
DOI	10.1016/j.jnucmat.2020.152020
通讯作者	Deng, Huiqiu(hqdeng@hnu.edu.cn)
英文摘要	Interatomic potentials for tungsten-vanadium (W-V) and tungsten-molybdenum (W-Mo) binary systems have been developed based on Finnis-Sinclair formalism. The potentials are based on an accurate previously developed potential of pure W. Potential parameters of V-V, Mo-Mo, W-V and W-Mo were determined by fitting to a large database of experimental data as well as first principle calculations. These potentials were able to describe various fundamental physical properties of pure V and Mo, such as a lattice constant, cohesive energy, elastic constants, bulk modulus, vacancy and self-interstitial atom formation energies, stacking fault energies and a relative stability of <100> and 1/2 <111> interstitial dislocation loops. Other fundamental properties of the potentials described included alloy behaviours, such as the formation energies of substitutional solute atoms, binding energies between solute atoms and point defects, formation energies and lattice constants of artificial ordered alloys. These results are in reasonable agreement with experimental or first principle results. Based on these results, the developed potentials are suitable for studying point defect properties and can be further used to explore displacement cascade simulations. (C) 2020 Elsevier B.V. All rights reserved.
资助项目	National MCF Energy RD Program[2018YFE0308101] ; National Natural Science Foundation of China[51771073] ; National Natural Science Foundation of China[11675230]
WOS关键词	ATOM-PROBE TOMOGRAPHY ; MECHANICAL-PROPERTIES ; NEUTRON-IRRADIATION ; MICROSTRUCTURAL DEVELOPMENT ; TEMPERATURE-DEPENDENCE ; DISPLACEMENT ENERGY ; SCREW DISLOCATIONS ; TRANSITION-METALS ; RADIATION-DAMAGE ; VANADIUM ALLOYS
WOS研究方向	Materials Science ; Nuclear Science & Technology
语种	英语
出版者	ELSEVIER
WOS记录号	WOS:000518889500019
资助机构	National MCF Energy RD Program ; National Natural Science Foundation of China
内容类型	期刊论文
源URL	[http://119.78.100.186/handle/113462/140663]
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.Hunan Univ, Coll Mat Sci & Engn, Changsha 410082, Hunan, Peoples R China 2.Shandong Univ, Inst Frontier & Interdisciplinary Sci, Qingdao 266237, Peoples R China 3.Univ Michigan, Dept Nucl Engn & Radiol Sci, Ann Arbor, MI 48109 USA 4.Shandong Univ, MOE, Key Lab Particle Phys & Particle Irradiat, Qingdao 266237, Peoples R China 5.Hunan Univ, Sch Phys & Elect, Dept Appl Phys, Changsha 410082, Hunan, Peoples R China 6.Chinese Acad Sci, Inst Modern Phys, Lanzhou 730000, Peoples R China
推荐引用方式 GB/T 7714	Chen, Yangchun,Liao, Xichuan,Gao, Ning,et al. Interatomic potentials of W-V and W-Mo binary systems for point defects studies[J]. JOURNAL OF NUCLEAR MATERIALS,2020,531:13.
APA	Chen, Yangchun,Liao, Xichuan,Gao, Ning,Hu, Wangyu,Gao, Fei,&Deng, Huiqiu.(2020).Interatomic potentials of W-V and W-Mo binary systems for point defects studies.JOURNAL OF NUCLEAR MATERIALS,531,13.
MLA	Chen, Yangchun,et al."Interatomic potentials of W-V and W-Mo binary systems for point defects studies".JOURNAL OF NUCLEAR MATERIALS 531(2020):13.