Vacancy trapping mechanism for hydrogen bubble formation in metal

被引：323

作者：

Liu, Yue-Lin ^{[1
]}

Zhang, Ying ^{[1
]}

Zhou, Hong-Bo ^{[1
]}

Lu, Guang-Hong ^{[1
]}

Liu, Feng ^{[2
]}

Luo, G. -N. ^{[3
]}

机构：

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

[2] Univ Utah, Dept Mat Sci & Engn, Salt Lake City, UT 84112 USA

[3] Chinese Acad Sci, Inst Plasma Phys, Hefei 230031, Peoples R China

来源：

PHYSICAL REVIEW B | 2009年 / 79卷 / 17期

基金：

中国国家自然科学基金;

关键词：

ab initio calculations; bubbles; hydrogen; hydrogen storage; nucleation; pseudopotential methods; segregation; tungsten; vacancies (crystal); SUPERABUNDANT VACANCIES; ELECTRON-GAS; TUNGSTEN; ENERGY; RELEASE; PLASMA; PD;

D O I：

10.1103/PhysRevB.79.172103

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We reveal the microscopic vacancy trapping mechanism for H bubble formation in W based on first-principles calculations of the energetics of H-vacancy interaction and the kinetics of H segregation. Vacancy provides an isosurface of optimal charge density that induces collective H binding on its internal surface, a prerequisite for the formation of H-2 molecule and nucleation of H bubble inside the vacancy. The critical H density on the vacancy surface before the H-2 formation is found to be 10(19)-10(20) H atoms per m(2). We believe that such mechanism is generally applicable for H bubble formation in metals and metal alloys.

引用

页数：4

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