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Stability of SnSe1-x S x solid solutions revealed by first-principles cluster expansion
1Theoretical Physics Division, Department of Physics, Chemistry and Biology (IFM), Linköping University, SE-581 83 Linköping, Sweden.
Abstract:
The configurational thermodynamics of a pseudo-binary alloy SnSe1-x S x 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-x S x solid solutions even at a temperature below room temperature. The obtained isostructural phase diagram of SnSe1-x S x 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-x S x and bring clarity to the debated clustering tendency in this alloy system.
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