Theoretical study of aging effects on LaNi_(5) tritium storage  

作　　者：PING Feilin1,2, JIANG Gang1, ZHANG Lin2 & ZHU Zhenghe1 1. Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China 2. Research Center of Laser Fusion, Mianyang 621900, China 

出　　处：《Science China(Physics,Mechanics & Astronomy)》2005年第6期676-686,共11页中国科学：物理学、力学、天文学（英文版）

基　　金：supported by the Union Fund of National Natural Science Foundation of China and China Academy of Engineering Physics(Grant No.10076009).

摘　　要：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.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.

关 键 词：LANI5 alloy  DENSITY FUNCTIONAL theory  electronic structure  aging. 

分 类 号：TG139.7[一般工业技术—材料科学与工程]