氧在金属及其氧化物中的表面及扩散势垒的计算

CALCULATIONS OF THE SURFACE AND DIFFUSION BARRIERS FOR OXYGEN PENETRATION ON METALS AND THEIR OXIDES

使用一种较简单的计算方法，研究了氧在简单金属及其氧化物中的表面穿透势垒及扩散势垒，发现表面势垒及扩散势垒值依赖于材料结构及弛豫能力．部分数据与现有的实验值作了比较，两者基本相符．

Using a simpler calculation scheme, we have investigated the surface penetration barriers and bulk diffusion barriers for oxygen in the simple metals Al,Be,Ca,Mg,Zn and their oxides. The results show that the values of the barriers depend on the crystal structure of the material and on the ability of the lattice to relax during the incorporation process. By comparing the theoretical values of the barriers with the experimental ones, we found that the agreement is basically good.