Molecular dynamics simulation of hydrogen dissolution and diffusion in a tungsten grain boundary

被引：34

作者：

Yu, Yi ^{[1
]}

Shu, Xiaolin ^{[1
]}

Liu, Yi-Nan ^{[1
]}

Lu, Guang-Hong ^{[1
]}

机构：

[1] Beihang Univ, Sch Phys & Nucl Engn, Beijing 100191, Peoples R China

来源：

JOURNAL OF NUCLEAR MATERIALS | 2014年 / 455卷 / 1-3期

基金：

中国国家自然科学基金;

关键词：

DEUTERIUM RETENTION; BLISTER FORMATION; LOW-ENERGY; SURFACE;

D O I：

10.1016/j.jnucmat.2014.04.016

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We employ a classic molecular dynamics method to investigate the dissolution and diffusion properties of hydrogen (H) in a Sigma 5(3 1 0) tilt grain boundary (GB). A maximum binding energy of 2.5 eV and a diffusion barrier of 1.65 eV indicate that GB plays an important role in H trapping. Dynamic simulations with temperature ranging from 600 K to 1200 K verify the diffusion and the aggregation of H in the GB are closely associated with the temperature. Pair radius distribution function analysis suggests a high local GB concentration of H such as 30% at 900 K can lead to a disordered GB structure. (C) 2014 Elsevier B.V. All rights reserved.

引用

页码：91 / 95

页数：5

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