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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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Datensatz-Permalink: http://hdl.handle.net/21.11116/0000-0001-E773-9 Versions-Permalink: http://hdl.handle.net/21.11116/0000-0001-E775-7
Genre: Zeitschriftenartikel

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 Urheber:
Ektarawong, A.1, Autor              
Alling, Björn2, 3, Autor              
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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Schlagwörter: 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
 Zusammenfassung: 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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Sprache(n): eng - Englisch
 Datum: 2018-06-25
 Publikationsstatus: Im Druck veröffentlicht
 Seiten: -
 Ort, Verlag, Ausgabe: -
 Inhaltsverzeichnis: -
 Art der Begutachtung: Expertenbegutachtung
 Identifikatoren: DOI: 10.1088/1361-648X/aacb9c
BibTex Citekey: Ektarawong2018
 Art des Abschluß: -

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Titel: Journal of Physics: Condensed Matter
  Kurztitel : J. Phys. Condens. Matter.
Genre der Quelle: Zeitschrift
 Urheber:
Affiliations:
Ort, Verlag, Ausgabe: Bristol : IOP Publishing
Seiten: - Band / Heft: 30 (29) Artikelnummer: 29LT01 Start- / Endseite: - Identifikator: ISSN: 0953-8984
CoNE: /journals/resource/954928562478