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Binary alloys; Intelligent systems; IV-VI semiconductors; Layered semiconductors; Monte Carlo methods; Solid solutions; Thermodynamics; Tin compounds, Canonical monte carlo; Cluster expansion; Cluster expansion method; Composition ranges; First principles; frst-principles approach; Phase decompositions; Thermodynamically stable, Tin alloys
Abstract:
The configurational thermodynamics of a pseudo-binary alloy SnSe1-xSx in the Pnma phase is studied using first-principles cluster-expansion method in combination with canonical Monte Carlo simulations. We find that, despite the alloy having a tendency toward a phase decomposition into SnSe and SnS at 0 K, the two constituent binaries readily mix with each other to form random SnSe1-xSx solid solutions even at a temperature below room temperature. The obtained isostructural phase diagram of SnSe1-xSx reveals that the alloy is thermodynamically stable as a single-phase random solid solution over a whole composition range above 200 K. These findings provide a fundamental understanding on the alloying behavior of SnSe1-xSx and bring clarity to the debated clustering tendency in this alloy system. © 2018 IOP Publishing Ltd.
