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Stability of SnSe1-...
Stability of SnSe1-xSx solid solutions revealed by first-principles cluster expansion
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- Ektarawong, Annop, 1987- (författare)
- Linköpings universitet,Teoretisk Fysik,Tekniska fakulteten
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- Alling, Björn, 1980- (författare)
- Linköpings universitet,Teoretisk Fysik,Tekniska fakulteten,Max Planck Inst Eisenforsch GmbH, Germany
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(creator_code:org_t)
- IOP PUBLISHING LTD, 2018
- 2018
- Engelska.
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Ingår i: Journal of Physics. - : IOP PUBLISHING LTD. - 0953-8984 .- 1361-648X. ; 30:29
- Relaterad länk:
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https://doi.org/10.1...
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https://liu.diva-por... (primary) (Raw object)
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Abstract
Ämnesord
Stäng
- 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.
Ämnesord
- NATURVETENSKAP -- Kemi -- Fysikalisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Physical Chemistry (hsv//eng)
Nyckelord
- configurational thermodynamics; first-principles approach; cluster-expansion formalism; SnSe1-xSx alloy
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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