Published by the American Physical Society through the American Institute of Physics
Physical Review B, Condensed Matter and Materials Physics vol:72 pages:64202
Model calculations combining the Monte Carlo method and a suitable energy model are widely used to complement experiments in order to gain insight on solid-state properties. One such energy model, the Bozzolo-Ferrante-Smith method for alloys, balances accuracy with simplicity in order to describe a wide range of materials. When combined with Monte Carlo simulations, it is seen that in cases of large lattice mismatch between the alloy components the method is bound to overestimate ordering tendencies, translating into deviations in the corresponding order-disorder transition temperatures. In this paper, the method is extended to take localized strain into account, thus improving its range of application to systems with arbitrary lattice mismatch and providing accurate estimates of order-disorder transition temperatures, heats of formation, and equilibrium lattice parameters.