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First-principles study of the interaction between helium and the defects in tantalum
Yin W(殷雯); Jia XJ(贾学军); Yu QZ(于全芝); Liang TJ(梁天骄); Yin, W; Jia, XJ; Yu, QZ; Liang, TJ
2016
发表期刊JOURNAL OF NUCLEAR MATERIALS
卷号480页码:202-206
通讯作者殷雯
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.
文章类型Article
关键词Helium behaviors Density functional theory Tantalum
学科领域Materials Science; Nuclear Science & Technology
DOI10.1016/j.jnucmat.2016.08.003
关键词[WOS]MECHANICAL-PROPERTIES ; RADIATION-DAMAGE ; IRRADIATION ; TARGET ; TUNGSTEN ; CSNS
收录类别SCI ; EI
语种英语
WOS类目Materials Science, Multidisciplinary ; Nuclear Science & Technology
WOS记录号WOS:000384861100024
引用统计
文献类型期刊论文
条目标识符http://ir.ihep.ac.cn/handle/311005/260199
专题东莞分部
作者单位中国科学院高能物理研究所
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Yin W,Jia XJ,Yu QZ,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 殷雯.,贾学军.,于全芝.,梁天骄.,Yin, W.,...&Liang, TJ.(2016).First-principles study of the interaction between helium and the defects in tantalum.JOURNAL OF NUCLEAR MATERIALS,480,202-206.
MLA 殷雯,et al."First-principles study of the interaction between helium and the defects in tantalum".JOURNAL OF NUCLEAR MATERIALS 480(2016):202-206.
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