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采用嵌入原子方法的原子间相互作用势,通过分子动力学方法研究了过渡族金属Cu,Ag,Au,Ni,Pd,Pt(111)表面的相互替位掺杂对表面稳定性的影响,计算了替位掺杂体系的表面能与表面空位形成能,探讨了影响表面稳定性的因素及其变化规律.计算表明替位杂质对表面能变化的影响主要是替位杂质的凝聚能和原子半径,而影响空位形成能变化的原因除凝聚能和原子半径外,合金溶解热具有重要的作用.此外,通过替位杂质导致的体系表面能变化对合金体系的偏析行为进行了预测,理论预测与实验结果符合很好.
By using the intermolecular interaction potential of the embedded atomic method, the influence of the mutual substitutional doping on the surface transition metals Cu, Ag, Au, Ni, Pd, Pt (111) on the surface stability was studied by molecular dynamics method. The surface energy and surface vacancy formation energy of the substitutional doping system were discussed, and the factors affecting the surface stability and its variation were discussed.The calculated results show that the influence of the substitutional impurities on the surface energy change is mainly the energy of condensation and the atomic radius , And the reason for the change of vacancy formation can be explained by the fact that the solution heat of alloy has an important role in addition to the cohesive energy and the atomic radius.In addition, the segregation behavior of the alloy system is predicted by the variation of the system surface energy caused by the substitutional impurity, The experimental results are in good agreement.