6533b820fe1ef96bd127a2e9

RESEARCH PRODUCT

A Monte Carlo Simulation of the Stillinger-Weber Model for Si-Ge Alloys

Mohamed LaradjiBurkhard DünwegDavid P. Landau

subject

Hybrid Monte CarloMaterials scienceCondensed matter physicsCritical point (thermodynamics)Monte Carlo methodDynamic Monte Carlo methodMonte Carlo method in statistical physicsDirect simulation Monte CarloKinetic Monte CarloMonte Carlo molecular modeling

description

ABSTRACTThe bulk phase behavior of silicon-germanium alloys is investigated by means of a constant pressure Monte Carlo simulation of the Stillinger-Weber potential in the semi-grand-canonical 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 Végard's law above the critical point and calculated bond length distributions.

yearjournalcountryeditionlanguage
1994-01-01MRS Proceedings
https://doi.org/10.1557/proc-358-67