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

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.

Keywords: helium vanadium grain boundary sliding properties mechanical properties

Received: 23 July 2013
Revised: 10 January 2014
Accepted manuscript online:

PACS:	61.80.Az	(Theory and models of radiation effects)
	71.20.Be	(Transition metals and alloys)
	61.72.Mm	(Grain and twin boundaries)
	62.20.F-	(Deformation and plasticity)

Fund: Project supported by the National Magnetic Confinement Fusion Program of China (Grant No. 2013GB109002).

Corresponding Authors: Zhou Hong-Bo
E-mail: hbzhou@buaa.edu.cn

About author: 61.80.Az; 71.20.Be; 61.72.Mm; 62.20.F-

Cite this article:

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 2014 Chin. Phys. B 23 056104

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

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