SURFACE ENERGY CALCULATION FOR RHODIUM (RH) TREATED AS FCC METAL WITH BOTH POSITIVE AND NEGATIVE CAUCHY’S DISCREPANCY BY USING THE GEAM

The fcc metal Rhodium is treated as having both positive and negative Cauchy’s discrepancy and the three low-index surfaces of the metal calculated using the generalized embedded-atom method (GEAM), a model developed by [1]. The low-index surface energies investigated are {,  and }. The predicted values are in good agreement with the experimental values. The result shows having the lowest and having the highest energy value.

本研究将面心立方（face-centered cubic, FCC）金属铑（Rhodium）视为同时存在正负柯西偏差（Cauchy’s discrepancy），并采用由文献[1]提出的广义嵌入原子法（Generalized Embedded-Atom Method, GEAM）计算了该金属的三个低指数晶面。本次研究所考察的低指数表面能对应的晶面为{、和}。预测值与实验值吻合良好。结果表明，（某晶面）具有最低的表面能，而（另一晶面）具有最高的表面能。