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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.
Summary
Tin selenide sulfide (SnSe1-xSx) alloys form stable solid solutions above 200 K. Despite a tendency to decompose at 0 K, these alloys readily mix, offering a fundamental understanding of their alloying behavior.
Area of Science:
- Materials Science
- Computational Materials Science
- Solid-State Chemistry
Background:
- Tin selenide sulfide (SnSe1-xSx) is a pseudo-binary alloy with potential applications.
- Understanding the thermodynamic stability and mixing behavior of SnSe1-xSx is crucial for its practical use.
- Previous studies have debated the clustering tendency in this alloy system.
Purpose of the Study:
- To investigate the configurational thermodynamics of SnSe1-xSx alloys in the Pnma phase.
- To determine the phase stability and mixing behavior of SnSe1-xSx across various compositions and temperatures.
- To clarify the alloying tendencies, including clustering, in SnSe1-xSx.
Main Methods:
- First-principles cluster-expansion method.
- Canonical Monte Carlo simulations.
- Calculation of isostructural phase diagrams.
Main Results:
- SnSe1-xSx alloys exhibit a tendency for phase decomposition into SnSe and SnS at 0 K.
- Despite this, the constituent binaries readily form random solid solutions even below room temperature.
- The alloy is thermodynamically stable as a single-phase random solid solution for all compositions above 200 K.
Conclusions:
- The study provides fundamental insights into the alloying behavior of SnSe1-xSx.
- SnSe1-xSx alloys are stable random solid solutions over a wide temperature and composition range.
- The findings resolve the debate regarding clustering tendencies in SnSe1-xSx alloys.
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