He原子在金属Ti中的第一性原理计算  

First Principles Calculation of Helium in Titanium Crystals

作　　者：孙铁英[1] 龙兴贵[1] 吴仲成[1] 杨本福[1] 彭述明[1] 

机构地区：[1]中国工程物理研究院核物理与化学研究所,四川绵阳621900

出　　处：《材料科学与工程学报》2009年第3期472-475,384,共5页Journal of Materials Science and Engineering

基　　金：国家自然科学基金面上资助项目(50871106)

摘　　要：本文用基于量子化学基本原理的密度泛函理论,研究He原子在金属Ti中的几何结构和能量变化。计算得到单个He原子在完美Ti晶体中最可几占位为八面体间隙,两个He原子互相靠近时会形成稳定的原子对。进一步分析了体系优化后的能带结构和电子态密度分布。分析得出在没有缺陷存在的完美晶体中,He原子会聚集形成团簇。The electronic structure and energy of helium atoms in titanium crystals were calculated using the density functional theory method on the basis of quantum chemistry. The results indicate that the single helium atom is most possibly set in octahedral interstitial position in the perfect titanium crystals. The two helium atoms will form a stable dimer if they close with each other. Meanwhile, the band structures and the electronic density of states are given and discussed. In perfect crystals, the helium atoms are able to cluster with each other.

关 键 词：HE原子 量子化学 金属Ti 模拟 

分 类 号：TG146.23[一般工业技术—材料科学与工程]