Theoretical study of aging effects on LaNi5 tritium storage

PING Feilin; JIANG Gang; ZHANG Lin; ZHU Zhenghe

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Theoretical study of aging effects on LaNi5 tritium storage

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The electronic structure and energy of La2Ni10H12 and La2Ni10H11He (He is at tetrahedral, octahedral or twelve-face polyhedral interstitials) double cells have been calculated using the density functional theory. Their equilibrium structure, energy bands, electronic density of states (DOS) and X-ray diffraction are presented and discussed. The results indicate the helium-3 produced due to the decay of tritium is most possibly sited at twelve-face polyhedral and octahedral interstices and changes the thermodynamic properties of LaNi5 tritide system. The changes due to aging such as the reduction in the isotherm plateau pressure, increase of the isotherm plateau slope, and appearance of deeply trapped hydrogen are caused not only by the lattice expansion, but also by modification of the electronic structure due to the presence of He.

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《中国科学:物理学力学天文学（英文版）》 |2005年第6期|676-686|共11页
作者
PING Feilin; JIANG Gang; ZHANG Lin; ZHU Zhenghe;
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作者单位

Institute of Atomic and Molecular Physics Sichuan University Chengdu 610065 China;

Research Center of Laser Fusion Mianyang 621900 China;

Institute of Atomic and Molecular Physics Sichuan University Chengdu 610065 China;

Research Center of Laser Fusion Mianyang 621900 China;

Institute of Atomic and Molecular Physics Sichuan University Chengdu 610065 China;

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原文格式 PDF
正文语种 chi
中图分类金属学（物理冶金）;
关键词
LaNi5 alloy, density functional theory, electronic structure, aging;

机译：Lani5合金;密度泛函理论;电子结构;老化;

Theoretical study of aging effects on LaNi5 tritium storage

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