Modeling radiation damage near grain boundary in helium-doped α-iron

被引：9

作者：

Xu, C. P. ^{[1
,2
]}

Liu, X. -Y. ^{[2
]}

Gao, F. ^{[3
]}

Li, Y. H. ^{[1
]}

Wang, Y. Q. ^{[2
]}

机构：

[1] Lanzhou Univ, Sch Nucl Sci & Technol, Lanzhou 730000, Gansu, Peoples R China

[2] Los Alamos Natl Lab, Mat Sci & Technol Div, Los Alamos, NM 87545 USA

[3] Pacific NW Natl Lab, Richland, WA 99352 USA

来源：

NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS | 2014年 / 332卷

基金：

中国国家自然科学基金;

关键词：

alpha-Fe; Grain boundary; Molecular dynamics and statics; Cascade-induced radiation damage; He-vacancy clusters; HE INTERSTITIALS; FE; DIFFUSION;

D O I：

10.1016/j.nimb.2014.02.111

中图分类号：

TH7 [仪器、仪表];

学科分类号：

0804 ; 080401 ; 081102 ;

摘要：

Molecular dynamics (MD) simulations are performed to investigate how Sigma(3)< 110 >(121) symmetric tilt grain boundary (GB) affects point defects and defect clusters in He-doped alpha-iron at 300 K in picosecond time scales. Molecular statics calculations are also performed and show that the formation energy is reduced in the GB, and the GB acts as a good sink for point defects, especially for interstitial He and self-interstitial atoms (SIAs). It is observed that the average size of HenVm (m > n) clusters becomes smaller in the GB-containing Fe system, where m and n represent the number of vacancies and He atoms in the cluster, respectively. It is also found that the number of HenV (n = 2, 3) clusters in the GB region decreases, while the number of the HeV clusters increases. The GBs loaded with substitutional or interstitial helium atoms are found to facilitate the growth of helium clusters in the GB region. Published by Elsevier B.V.

引用

页码：426 / 431

页数：6

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