物理学报2012，Vol.61Issue(4)：386-390,5.
第一性原理计算研究金属Nb和间隙氢原子的相互作用
First principles investigation of interaction between interstitials H atom and Nb metal
摘要
Abstract
Understanding of the interaction between Nb and interstitial H is helpful for using Nb metallic membrane as H_2 purification selective membrane.By first-principles calculations,the site occupation of H in the interstitials of the bcc Nb lattice is studied,and the relation between the site energy and the size of the interstitial is discussed.The interaction between interstitial H and Nb lattice is analyzed and the influence of the electronic structure on the interaction is discussed.The results show that in addition to the influence of the interstitial size on the H solution energy,strong bonding interaction between H-ls and Nb-3d is another important reason for the low H solution energy in Nb lattice.The H diffusion coefficient in Nb metal is evaluated and results show that it is approximately 7.8×10~（-9） m~2/s at 500℃,Which is in agreement with experimental observation.关键词
间隙氢原子/金属Nb/从头算Key words
interstitials H atom/Nb metal/ab initio calculations分类
数理科学引用本文复制引用
饶建平,欧阳楚英,雷敏生,江风益..第一性原理计算研究金属Nb和间隙氢原子的相互作用[J].物理学报,2012,61(4):386-390,5.基金项目
国家自然科学基金 （）
江西省自然科学基金（批准号：2010GZW0028）资助的课题 （）
