Molecular dynamics simulation of interaction of H with vacancy in W

被引：33
|
作者：
Li, Xiao-Chun [1 ]
Gao, F. [2 ]
Lu, Guang-Hong [1 ]
机构：
[1] Beihang Univ, Dept Phys, Beijing 100191, Peoples R China
[2] Pacific NW Natl Lab, Richland, WA 99352 USA
来源：
NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS | 2009年 / 267卷 / 18期
基金：
中国国家自然科学基金;
关键词：
Tungsten; Hydrogen; Vacancy; Molecular dynamics; DISPLACEMENT CASCADES; DEFECT PRODUCTION; BCC TUNGSTEN; IRON;
D O I：
10.1016/j.nimb.2009.06.065
中图分类号：
TH7 [仪器、仪表];
学科分类号：
0804 ; 080401 ; 081102 ;
摘要：
Molecular dynamics simulations were performed to investigate the interaction between H and vacancy in W using an analytical bond-order potential to describe the interactions between W-W, W-H and H-H. The most stable configuration for H in W is the tetrahedron interstitial site. We calculated the binding energies of an H and a vacancy to an H-vacancy cluster (HnVm) in W, respectively, where n and m ranged from 0 to 10. The binding energy was almost unchanged. The binding energy of a vacancy to H-vacancy cluster is about 0.4 eV, which is higher than the binding energy of an H to H-vacancy cluster. Vacancy is much easier to bond with H-vacancy cluster than H. And H is easier to stay in the tetrahedron interstitial site or octahedron interstitial site in bcc W. (C) 2009 Elsevier B.V. All rights reserved.
引用
收藏
页码：3197 / 3199
页数：3
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