Effects of the Be22W phase formation on hydrogen retention and blistering in mixed Be/W systems

doi:10.1088/1674-1056/26/7/076801

Abstract

We have performed first-principles density functional theory calculations to investigate the retention and migration of hydrogen in Be₂₂W, a stable low-W intermetallic compound. The solution energy of interstitial H in Be₂₂W is found to be 0.49 eV lower, while the diffusion barrier, on the other hand, is higher by 0.13 eV compared to those in pure hcp-Be. The higher solubility and lower diffusivity for H atoms make Be₂₂W a potential beneficial secondary phase in hcp-Be to impede the accumulation of H atoms, and hence better resist H blistering. We also find that in Be₂₂W, the attraction between an interstitial H and a beryllium vacancy ranges from 0.34 eV to 1.08 eV, which indicates a weaker trapping for hydrogen than in pure Be. Our calculated results suggest that small size Be₂₂W particles in hcp-Be might serve as the hydrogen trapping centers, hinder hydrogen bubble growth, and improve the resistance to irradiation void swelling, just as dispersed oxide particles in steel do.

Keywords: first-principles hydrogen Be₂₂W

Received: 23 January 2017
Revised: 23 March 2017
Accepted manuscript online:

PACS:	68.55.A-	(Nucleation and growth)
	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)
	71.15.Nc	(Total energy and cohesive energy calculations)

Fund:

Project supported by the National Magnetic Confinement Fusion Program of China (Grant Nos.2014GB104003 and 2015GB105001) and the National Natural Science Foundation of China (Grant No.51504033).

Corresponding Authors: Wei Xiao
E-mail: wxiao@ustb.edu.cn

Cite this article:

Jin-Li Cao(曹金利), Bing-Ling He(赫丙龄), Wei Xiao(肖伟), Li-Gen Wang(王立根) Effects of the Be₂₂W phase formation on hydrogen retention and blistering in mixed Be/W systems 2017 Chin. Phys. B 26 076801

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Effects of the Be22W phase formation on hydrogen retention and blistering in mixed Be/W systems

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Effects of the Be₂₂W phase formation on hydrogen retention and blistering in mixed Be/W systems