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半经验的修正嵌入原子方法用于Ni,Pd和Pt的低指数面的表面应力计算,得到了与第一原理计算相符合的结果.给出了(110)表面[110]方向的应力是[001]方向应力的两倍左右;阐明了应力各向异性是所有fc金属(110)面的一般特性.预言了Pd和Pt(100)的表面应力的大小.
The semi-empirical modified embedded-atom method was used to calculate the surface stress of the low-index planes of Ni, Pd and Pt, and the results that were consistent with the first-principle calculations were obtained. It is shown that the stress in the [110] direction of the (110) plane is about twice as that in the [001] direction; and the stress anisotropy is the general characteristic of all the (110) fc metal surfaces. Predict the Pd and Pt (100) the size of the surface stress.