Role of helium in the sliding and mechanical properties of a vanadium grain boundary：A first-principles study

doi:10.1088/1674-1056/23/5/056104

中国物理B ›› 2014, Vol. 23 ›› Issue (5): 56104-056104.doi: 10.1088/1674-1056/23/5/056104

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇下一篇

Role of helium in the sliding and mechanical properties of a vanadium grain boundary：A first-principles study

周洪波, 金硕, 张颖, 舒小林, 牛亮亮

Department of Physics, Beihang University, Beijing 100191, China

收稿日期:2013-07-23 修回日期:2014-01-10 出版日期:2014-05-15 发布日期:2014-05-15
基金资助:
Project supported by the National Magnetic Confinement Fusion Program of China (Grant No. 2013GB109002).

Role of helium in the sliding and mechanical properties of a vanadium grain boundary：A first-principles study

Zhou Hong-Bo (周洪波), Jin Shuo (金硕), Zhang Ying (张颖), Shu Xiao-Lin (舒小林), Niu Liang-Liang (牛亮亮)

Department of Physics, Beihang University, Beijing 100191, China

Received:2013-07-23 Revised:2014-01-10 Online:2014-05-15 Published:2014-05-15
Contact: Zhou Hong-Bo E-mail:hbzhou@buaa.edu.cn
About author:61.80.Az; 71.20.Be; 61.72.Mm; 62.20.F-
Supported by:
Project supported by the National Magnetic Confinement Fusion Program of China (Grant No. 2013GB109002).

摘要/Abstract

摘要： The effects of helium (He) on the sliding and mechanical properties of a vanadium (V) Σ5(310)/[001] grain boundary (GB) have been investigated using a first-principles method. It has been found that He was energetically favorable sitting at the GB region with a segregation energy of -0.27 eV, which was attributed to the special atomic configurations and charge density distributions of the GB. The maximal sliding energy barrier of the He-doped GB was calculated to be 1.73 J/m², ～ 35% larger than that of the clean GB. This suggested that the presence of He would hinder the V GB mobility. Based on the thermodynamic criterion, the total energy calculations indicated that the embrittlement of V GB would be enhanced by He segregation.

关键词: helium, vanadium grain boundary, sliding properties, mechanical properties

Abstract: The effects of helium (He) on the sliding and mechanical properties of a vanadium (V) Σ5(310)/[001] grain boundary (GB) have been investigated using a first-principles method. It has been found that He was energetically favorable sitting at the GB region with a segregation energy of -0.27 eV, which was attributed to the special atomic configurations and charge density distributions of the GB. The maximal sliding energy barrier of the He-doped GB was calculated to be 1.73 J/m², ～ 35% larger than that of the clean GB. This suggested that the presence of He would hinder the V GB mobility. Based on the thermodynamic criterion, the total energy calculations indicated that the embrittlement of V GB would be enhanced by He segregation.

Key words: helium, vanadium grain boundary, sliding properties, mechanical properties

中图分类号: (Theory and models of radiation effects)

61.80.Az

71.20.Be (Transition metals and alloys) 61.72.Mm (Grain and twin boundaries) 62.20.F- (Deformation and plasticity)

周洪波, 金硕, 张颖, 舒小林, 牛亮亮. Role of helium in the sliding and mechanical properties of a vanadium grain boundary：A first-principles study[J]. 中国物理B, 2014, 23(5): 56104-056104.

Zhou Hong-Bo (周洪波), Jin Shuo (金硕), Zhang Ying (张颖), Shu Xiao-Lin (舒小林), Niu Liang-Liang (牛亮亮). Role of helium in the sliding and mechanical properties of a vanadium grain boundary：A first-principles study[J]. Chin. Phys. B, 2014, 23(5): 56104-056104.

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Role of helium in the sliding and mechanical properties of a vanadium grain boundary：A first-principles study

Role of helium in the sliding and mechanical properties of a vanadium grain boundary：A first-principles study

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