Monte Carlo simulation of the Stillinger-Weber model for Si-Ge alloys


The bulk phase behavior of silicon-germanium alloys is investigated by means of constant pressure Monte Carlo simulation of the Stillinger-Weber potential in the semi-grand-conical ensemble. At low temperatures, Si and Ge phase separate into a Si-rich phase and a Ge-rich phase. The two-phase region is terminated by a critical point whose nature is investigated thoroughly by the multihistogram method combined with finite size scaling analysis. These results showed that the critical behavior of the alloy belongs to the mean field universality class, presumably due to the elastic degrees of freedom. We have also studied the structural properties of the mixture and found that the linear thermal expansions of both Si and Ge agree well with experiments. We also verified Vegard's law above the critical point and calculated bond length distributions.

Publication Title

Materials Research Society Symposium - Proceedings

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