Application of the Monte Carlo method to the problem of surface segregation simulation

A generalization of the Monte Carlo method to the case of grand canonical e nsemble allowing the elimination of the problem of determination of the che mical potential of alloy components was proposed. The method is particularl y convenient for the calculations of surface segregations because it exclud es time-consuming calculation of the temperature-dependent bulk chemical po tential mu (T). The new method was used for calculating segregations at the (100), (110), and (111) surfaces of the Ni50Pd50 alloy using the Ising mod el with ab initio effective interatomic interaction potentials. (C) 2001 MA IK "Nauka/Interperiodica".