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- Title
Application of the Monte Carlo Method to the Problem of Surface Segregation Simulation.
- Authors
Poyurovskiı, L. V.; Ruban, A. V.; Abrikosov, I. A.; Vekilov, Yu. Kh.; Johansson, B.
- Abstract
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 μ(T). The new method was used for calculating segregations at the (100), (110), and (111) surfaces of the Ni[sub 50]Pd[sub 50] alloy using the Ising model with abinitio effective interatomic interaction potentials. © 2001 MAIK “Nauka / Interperiodica”.
- Subjects
ALLOYS; CHEMICALS; MONTE Carlo method
- Publication
JETP Letters, 2001, Vol 73, Issue 8, p415
- ISSN
0021-3640
- Publication type
Article
- DOI
10.1134/1.1381640