Properties of helium defects in bcc and fcc metals investigated with density functional theory

被引：143

作者：

Zu, X. T. ^{[1
]}

Yang, L. ^{[1
]}

Gao, F. ^{[2
]}

Peng, S. M. ^{[3
]}

Heinisch, H. L. ^{[2
]}

Long, X. G. ^{[3
]}

Kurtz, R. J. ^{[2
]}

机构：

[1] Univ Elect Sci & Technol China, Dept Appl Phys, Chengdu 610054, Peoples R China

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

[3] China Acad Engn Phys, Inst Nucl Phys & Chem, Mianyang 621900, Peoples R China

来源：

PHYSICAL REVIEW B | 2009年 / 80卷 / 05期

关键词：

ab initio calculations; density functional theory; helium; interstitials; TOTAL-ENERGY CALCULATIONS; AUGMENTED-WAVE METHOD; POSITRON-ANNIHILATION; BASIS-SET; MIGRATION; BEHAVIOR; IRON;

D O I：

10.1103/PhysRevB.80.054104

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The relative stability of single He defects in bcc and fcc metals is investigated using ab initio calculations based on density functional theory. The results indicate that the tetrahedral position is energetically more favorable for a He interstitial than the octahedral site in bcc metals, but the relative stability of He defects in fcc metals varies, depending on local environments. The He formation energies in bcc Fe and fcc Ni at the tetrahedral and octahedral positions with and without spin polarization are investigated. It is of interest to find that the magnetism of host atoms does not directly affect the relative stabilities of He in interstitial sites in bcc Fe and fcc Ni.

引用

页数：6

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