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 ensemble allowing the elimination of the problem of determination of the chemical potential of alloy components was proposed. The method is particularly convenient for the calculations of surface segregations because it excludes time-consuming calculation of the temperature-dependent bulk chemical potential mu (T). The new method was used for calculating segregations at the (100), (110), and (111) surfaces of the Ni50Pd50 alloy using the Ising model with ab initio effective interatomic interaction potentials.

Nyckelord

cu-ni

alloys

Publikations- och innehållstyp

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art (ämneskategori)