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

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.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0001-E773-9 Version Permalink: http://hdl.handle.net/21.11116/0000-0001-E775-7
Genre: Journal Article

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 Creators:
Ektarawong, A.1, Author              
Alling, Björn2, 3, Author              
Affiliations:
1Thin Film Physics Division, Department of Physics, Chemistry and Biology (IFM), Linköping University, Linköping, Sweden, ou_persistent22              
2Adaptive Structural Materials (Simulation), Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863339              
3Department of Physics, Chemistry and Biology (IFM), Thin Film Physics Division, Linköping University, Linköping, Sweden, ou_persistent22              

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Free keywords: 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.

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Language(s): eng - English
 Dates: 2018-06-25
 Publication Status: Published in print
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Method: Peer
 Identifiers: DOI: 10.1088/1361-648X/aacb9c
BibTex Citekey: Ektarawong2018
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Title: Journal of Physics: Condensed Matter
  Abbreviation : J. Phys. Condens. Matter.
Source Genre: Journal
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Publ. Info: Bristol : IOP Publishing
Pages: - Volume / Issue: 30 (29) Sequence Number: 29LT01 Start / End Page: - Identifier: ISSN: 0953-8984
CoNE: /journals/resource/954928562478