First-principles Analysis of Hydrogen Atom Diffusion Behavior inε-ZrH<sub>2</sub>

Li Yuexin; Tian Xiaolin; Yang Wenkui; Cao Tong; Li Zhiqiang; Yang Xiaomin; Hou Hua; Zhao Yuhong

doi:10.15980/j.tzzz.2021.05.008

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First-principles Analysis of Hydrogen Atom Diffusion Behavior inε-ZrH₂
Vol. 41, Issue 5, Pages: 562-566(2021)
Published： 2021 ，
DOI： 10.15980/j.tzzz.2021.05.008

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Li Yuexin, Tian Xiaolin, Yang Wenkui, et al. First-principles Analysis of Hydrogen Atom Diffusion Behavior inε-ZrH₂. [J]. Special Casting & Nonferrous Alloys 41(5):562-566(2021)
DOI：

Li Yuexin, Tian Xiaolin, Yang Wenkui, et al. First-principles Analysis of Hydrogen Atom Diffusion Behavior inε-ZrH₂. [J]. Special Casting & Nonferrous Alloys 41(5):562-566(2021) DOI： 10.15980/j.tzzz.2021.05.008.

摘要

建立了ε-ZrH

中H原子的扩散模型

基于第一性原理研究了ε-ZrH

的间隙占位稳定性

H原子扩散路径以及不同压力下的扩散迁移率等性质。结果发现

ε-ZrH

为体心四方结构

八面体、四面体间隙各有两种

H原子的间隙占位均稳定。H原子优先占据四面体间隙位置

倾向沿c轴方向扩散。压力会增大扩散激活能

降低扩散系数

这个趋势会随着压力的增大而降低。

Abstract

In order to understanding the formation and microscopic mechanism of zirconium hydrogen precipitation

a diffusion model of hydrogen atoms in ε-ZrH

was established. Based on the first principles

the properties of ε-ZrH

gap occupancy stability

hydrogen atom diffusion path

and diffusion mobility under different pressures were investigated. The results indicate that ε-ZrH

is a body-centered tetragonal structure with two octahedral gaps and two tetrahedral gaps. The interstitial sites of hydrogen atoms are all stable. Hydrogen atoms preferentially occupy tetrahedral interstitial sites and tend to diffuse along the c-axis. Pressure can increase the diffusion activation energy and reduce the diffusion coefficient

which is decreased with increasing in pressure.