Angular-dependent interatomic potential for the aluminum-hydrogen system

被引：24

作者：

Apostol, F. ^{[1
]}

Mishin, Y. ^{[1
]}

机构：

[1] George Mason Univ, Dept Phys & Astron, Fairfax, VA 22030 USA

来源：

PHYSICAL REVIEW B | 2010年 / 82卷 / 14期

基金：

美国国家航空航天局;

关键词：

EMBEDDED-ATOM METHOD; METALS; EMBRITTLEMENT; DEUTERIUM; SOLUBILITY; DIFFUSIVITY; HYDRIDE; ALLOYS; MG;

D O I：

10.1103/PhysRevB.82.144115

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We report on the development of an angular-dependent interatomic potential for hydrogen and the aluminum-hydrogen system. The potential reproduces properties of diatomic hydrogen gas, accurate solution energies of hydrogen atoms in crystalline Al, the energetic preference of the tetrahedral interstitial site occupation over octahedral, the hydrogen diffusion barrier in Al, and a number of other properties. Some of the results predicted by the potential have been tested by molecular dynamics simulations. It is suggested that the new potential can be used in atomistic simulations of the effect of dissolved hydrogen on deformation and fracture of Al, a problem which is relevant to hydrogen-induced degradation of Al alloys.

引用

页数：10

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