| Role of helium in the sliding and mechanical properties of a vanadium grain boundary:A first-principles study |
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| 作者姓名： | 周洪波 金硕 张颖 舒小林 牛亮亮 |
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| 基金项目： | Project supported by the National Magnetic Confinement Fusion Program of China(Grant No.2013GB109002) |
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| 摘 要： | The effects of helium （He） on the sliding and mechanical properties of a vanadium （V） E5（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/m^2, 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.
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| 关 键 词： | 第一原理方法 滑动性能 机械性能 钒（V） 晶界 电荷密度分布 氦 热力学判据 |
Role of helium in the sliding and mechanical properties of a vanadium grain boundary:A first-principles study |
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| Zhou Hong-Bo,Jin Shuo,Zhang Ying,Shu Xiao-Lin,Niu Liang-Liang.Role of helium in the sliding and mechanical properties of a vanadium grain boundary:A first-principles study[J].Chinese Physics B,2014(5):419-425. |
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| Authors: | Zhou Hong-Bo Jin Shuo Zhang Ying Shu Xiao-Lin Niu Liang-Liang |
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| Abstract: | helium, vanadium grain boundary, sliding properties, mechanical properties |
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| Keywords: | helium vanadium grain boundary sliding properties mechanical properties |
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