First-principles study of the interaction between helium and the defects in tantalum

doi:10.1016/j.jnucmat.2016.08.003

	First-principles study of the interaction between helium and the defects in tantalum
	Liang, TJ; Yu, QZ; Jia, XJ; Jia XJ(贾学军); Yin, W; Liang TJ(梁天骄); Yu QZ(于全芝); Yin W(殷雯)
刊名	JOURNAL OF NUCLEAR MATERIALS
	2016
卷号	480 页码:202-206
关键词	Helium behaviors Density functional theory Tantalum
DOI	10.1016/j.jnucmat.2016.08.003
通讯作者	殷雯
英文摘要	As a low power spallation target or target cladding material, tantalum has almost the same defects productions as tungsten under irradiation. In this paper, the detailed analysis of helium behavior in tantalum has been conducted based on density functional theory. The formation energy of tetrahedral interstitial configuration of. helium is 03 eV lower than that of octahedral interstitial configuration, which means the tetrahedral interstitial configuration of helium is more stable than the octahedral configuration. Tetrahedral helium atoms in tantalum are predicted to have a very low migration, about 0.09 eV. A large binding energy between He and vacancy 2.03 eV indicates that He atom is easily trapped by vacancy, and a tetrahedral interstitial helium atom need overcome about 0.19 eV energy barriers when it directly jumps into the vacancy. Finally, the helium behavior in tantalum is compared with that in tungsten. It is obvious that the binding energy in tantalum is significantly different from those in tungsten. The interaction between two helium atoms in tantalum shows repulsive or weak repulsive other than attractive in tungsten, which suggests that helium atoms are easy to move other than to be a cluster in tantalum. (c) 2016 Elsevier B.V. All rights reserved.
学科主题	Materials Science; Nuclear Science & Technology
语种	英语
WOS记录号	WOS:000384861100024
内容类型	期刊论文
源URL	[http://ir.ihep.ac.cn/handle/311005/260199]
专题	高能物理研究所_东莞分部
作者单位	中国科学院高能物理研究所
推荐引用方式 GB/T 7714	Liang, TJ,Yu, QZ,Jia, XJ,et al. First-principles study of the interaction between helium and the defects in tantalum[J]. JOURNAL OF NUCLEAR MATERIALS,2016,480:202-206.
APA	Liang, TJ.,Yu, QZ.,Jia, XJ.,贾学军.,Yin, W.,...&殷雯.(2016).First-principles study of the interaction between helium and the defects in tantalum.JOURNAL OF NUCLEAR MATERIALS,480,202-206.
MLA	Liang, TJ,et al."First-principles study of the interaction between helium and the defects in tantalum".JOURNAL OF NUCLEAR MATERIALS 480(2016):202-206.