A universal chemical potential for sulfur vapours

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dc.contributor.authorJackson, Adam J.
dc.contributor.authorTiana, Davide
dc.contributor.authorWalsh, Aron
dc.contributor.funderEngineering and Physical Sciences Research Councilen
dc.contributor.funderEuropean Research Councilen
dc.contributor.funderSeventh Framework Programmeen
dc.date.accessioned2018-07-06T09:14:40Z
dc.date.available2018-07-06T09:14:40Z
dc.date.issued2015-10-16
dc.date.updated2018-07-03T11:11:25Z
dc.description.abstractThe unusual chemistry of sulfur is illustrated by the tendency for catenation. Sulfur forms a range of open and closed S-n species in the gas phase, which has led to speculation on the composition of sulfur vapours as a function of temperature and pressure for over a century. Unlike elemental gases such as O-2 and N-2, there is no widely accepted thermodynamic potential for sulfur. Here we combine a first-principles global structure search for the low energy clusters from S-2 to S-8 with a thermodynamic model for the mixed-allotrope system, including the Gibbs free energy for all gas-phase sulfur on an atomic basis. A strongly pressure-dependent transition from a mixture dominant in S-2 to S8 is identified. A universal chemical potential function, mu(S)(T,P), is proposed with wide utility in modelling sulfurisation processes including the formation and annealing of metal chalcogenide semiconductors.en
dc.description.statusPeer revieweden
dc.description.versionPublished Versionen
dc.format.mimetypeapplication/pdfen
dc.identifier.citationJackson, A. J., Tiana, D. and Walsh, A. (2016) 'A universal chemical potential for sulfur vapours', Chemical Science, 7(2), pp. 1082-1092. doi: 10.1039/c5sc03088aen
dc.identifier.doi10.1039/c5sc03088a
dc.identifier.endpage1092en
dc.identifier.issn2041-6520
dc.identifier.journaltitleChemical Scienceen
dc.identifier.startpage1082en
dc.identifier.urihttps://hdl.handle.net/10468/6424
dc.identifier.volume7en
dc.language.isoenen
dc.publisherRoyal Society of Chemistry (RSC)en
dc.relation.projectinfo:eu-repo/grantAgreement/RCUK/EPSRC/EP/L000202/1/GB/MATERIALS CHEMISTRY HIGH END COMPUTING CONSORTIUM/en
dc.relation.projectinfo:eu-repo/grantAgreement/RCUK/EPSRC/EP/G03768X/1/GB/Doctoral Training Centre in Sustainable Chemical Technologies/en
dc.relation.projectinfo:eu-repo/grantAgreement/EC/FP7::SP2::ERC/277757/EU/Hybrid Semiconductors: Design Principles and Material Applications/HYBRIDSen
dc.relation.urihttp://dx.doi.org/10.1039/C5SC03088A
dc.relation.urihttp://pubs.rsc.org/en/content/articlepdf/2016/sc/c5sc03088a
dc.rights© The Royal Society of Chemistry 2016. This article is licensed under a Creative Commons Attribution 3.0 Unported Licenceen
dc.rights.urihttps://creativecommons.org/licenses/by/3.0/en
dc.subjectElectronic-structureen
dc.subjectElemental sulfuren
dc.subjectCrystal-growthen
dc.subjectScale factorSen
dc.subjectScale factorsen
dc.subjectFree-energyen
dc.subjectPredictionen
dc.subjectCU2ZNSNS4en
dc.subjectModelen
dc.subjectS-4en
dc.subjectTetrasulfuren
dc.titleA universal chemical potential for sulfur vapoursen
dc.typeArticle (peer-reviewed)en
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