过渡金属原子表面自扩散激活能的计算

The Calculation of the Surface Diffusion Itself Excited Energy of Interim Mata1 Atoms

建立了原子表面自扩散的物理模型 ,应用准内聚近似计算了过渡金属原子沿fcc和hcp结构 (111)面、(10 0 )面和沿bcc结构 (110 )面的表面自扩散激活能 ,并对它随基底结构、扩散原子的原子量等的变化规律作了分析 ,计算结果比其它文献的计算更与现有实验资料接近 .

This article creates a physical model about the surface diffusion itself of atoms and uses half cohesive approximate calculation to get the interim matal atom's surface diffusion itself excited energy along the fcc structure's face named (100) and (111),the hcp structure's face named (110). It also analyses the change law of the excited energy when there is change in the basal structure, atomic weight of diffusion atomsect, too. The result from this article more consistent with that from experiments than any other document does.