First-principles study of helium effect in a ferromagnetic iron grain boundary: Energetics, site preference and segregation

被引：29

作者：

Zhang, Ying ^{[1
]}

Feng, Wen-Qiang ^{[1
]}

Liu, Yue-Lin ^{[1
]}

Lu, Guang-Hong ^{[1
]}

Wang, Tianmin ^{[1
]}

机构：

[1] Beijing Univ Aeronaut & Astronaut, Dept Phys, Beijing 100191, Peoples R China

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：

alpha-iron; Grain boundary; Helium; Segregation; First-principles; TOTAL-ENERGY CALCULATIONS; AUGMENTED-WAVE METHOD; ALPHA-FE; MOLECULAR-DYNAMICS; BASIS-SET; SIMULATION; METALS; HE; DIFFUSION; NICKEL;

D O I：

10.1016/j.nimb.2009.06.064

中图分类号：

TH7 [仪器、仪表];

学科分类号：

0804 ; 080401 ; 081102 ;

摘要：

Using a first-principles method based on density functional theory, we have investigated energetics and site preference of helium (He) in a ferromagnetic bcc-iron (Fe) Sigma 5(3 1 0)/[0 0 1] grain boundary (GB). We calculate the binding energies of He atom in the GB, which show that the substitutional He is energetically favored in comparison with the interstitial He with a small energy difference of 0.06 eV. The segregation energy is calculated to be similar to 1.4 eV for the energetically favorable GB substitutional and interstitial sites, which is large enough for the He atoms to segregate to these sites, independent of the temperature and the bulk He concentration. This leads to the conclusion that all the He atoms will segregate into the GB at a typical temperature range of 573-1173 K. (C) 2009 Elsevier B.V. All rights reserved.

引用

页码：3200 / 3203

页数：4

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