铱与铜、硅、金的微观性质第一性原理计算

First-principles Calculations for the Microscopic Properties of Ir,Cu,Si and Au

采用基于密度泛函理论的第一性原理方法对铱、铜、硅、金的力学性质、电子结构等进行了计算分析。铱的塑性和非金属硅非常相似,和同为fcc结构的铜和金相差很大。计算了铱低指数晶面的派纳力和其电子密度分布,铱的电子结构复杂,存在各向异性,以致不同晶面派纳力差别很大,容易造成位错塞积。金和铜的电子云分布均匀,而铱和硅的电子云极化严重,这使得其塑性变形非常困难。

It was calculated the mechanical properties and electronic structure of iridium, copper, silicon and gold based on first-principles density functional theory method. The plastic of iridium and non-metallic silicon are very similar, but it has a big difference with the fcc structure of copper and gold. It was calculated the Peierls stress and the electron density distribution of low index planes for iridium. As the complex electronic structure, the results show that the Peierls stress of different crystal faces for iridium has a very difference. It is likely to cause dislocation pile. Gold and copper have the uniform distribution of the electron cloud, but iridium and silicon have serious polarization of the electron cloud. It makes plastic deformation of iridium very difficult.