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Stability of SnSe1-xSx solid solutions revealed by first-principles cluster expansion

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Alling,  Björn
Adaptive Structural Materials (Simulation), Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society;
Department of Physics, Chemistry and Biology (IFM), Thin Film Physics Division, Linköping University, Linköping, Sweden;

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Citation

Ektarawong, A., & Alling, B. (2018). Stability of SnSe1-xSx solid solutions revealed by first-principles cluster expansion. Journal of Physics: Condensed Matter, 30(29): 29LT01. doi:10.1088/1361-648X/aacb9c.


Cite as: https://hdl.handle.net/21.11116/0000-0001-E773-9
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.