liu.seSearch for publications in DiVA
Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • oxford
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
Stability of SnSe1-xSx solid solutions revealed by first-principles cluster expansion
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering.ORCID iD: 0000-0002-6059-6833
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering. Max Planck Inst Eisenforsch GmbH, Germany.
2018 (English)In: Journal of Physics: Condensed Matter, ISSN 0953-8984, E-ISSN 1361-648X, Vol. 30, no 29, article id 29LT01Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
IOP PUBLISHING LTD , 2018. Vol. 30, no 29, article id 29LT01
Keywords [en]
configurational thermodynamics; first-principles approach; cluster-expansion formalism; SnSe1-xSx alloy
National Category
Physical Chemistry
Identifiers
URN: urn:nbn:se:liu:diva-149681DOI: 10.1088/1361-648X/aacb9cISI: 000436395200001PubMedID: 29889052OAI: oai:DiVA.org:liu-149681DiVA, id: diva2:1235312
Note

Funding Agencies|Swedish Research Council (VR) [2014-6336]; Marie Sklodowska Curie Actions, Cofund [INCA 600398]; Swedish Foundation for Strategic Research (SSF); Swedish Government Strategic Research Area in Materials Science on Functional Materials at Linkoping University [2009 00971]

Available from: 2018-07-25 Created: 2018-07-25 Last updated: 2018-08-14

Open Access in DiVA