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dc.contributor.authorRossi, K
dc.contributor.authorPártay, LB
dc.contributor.authorCsányi, G
dc.contributor.authorBaletto, F
dc.date.accessioned2018-10-03T04:43:44Z
dc.date.available2018-10-03T04:43:44Z
dc.date.issued2018-06-14
dc.identifier.issn2045-2322
dc.identifier.urihttps://www.repository.cam.ac.uk/handle/1810/283033
dc.description.abstractThe control of structural and chemical transitions in bimetallic nanoalloys at finite temperatures is one of the challenges for their use in advanced applications. Comparing Nested Sampling and Molecular Dynamics simulations, we investigate the phase changes of CuPt nanoalloys with the aim to elucidate the role of kinetic effects during their solidification and melting processes. We find that the quasi-thermodynamic limit for the nucleation of (CuPt)309 is 965 ± 10 K, but its prediction is increasingly underestimated when the system is cooled faster than 109 K/s. The solidified nanoparticles, classified following a novel tool based on Steinhardt parameters and the relative orientation of characteristic atomic environments, are then heated back to their liquid phase. We demonstrate the kinetic origin of the hysteresis in the caloric curve as (i) it closes for rates slower than 108 K/s, with a phase change temperature of 970 K ± 25 K, in very good agreement with its quasi-thermodynamic limit; (ii) the process happens simultaneously in the inner and outer layers; (iii) an onion-shell chemical order - Cu-rich surface, Pt-rich sub-surface, and mixed core - is always preserved.
dc.format.mediumElectronic
dc.languageeng
dc.publisherSpringer Science and Business Media LLC
dc.rightsAttribution 4.0 International
dc.rights.urihttps://creativecommons.org/licenses/by/4.0/
dc.titleThermodynamics of CuPt nanoalloys.
dc.typeArticle
prism.issueIdentifier1
prism.publicationDate2018
prism.publicationNameSci Rep
prism.startingPage9150
prism.volume8
dc.identifier.doi10.17863/CAM.30396
dcterms.dateAccepted2018-05-17
rioxxterms.versionofrecord10.1038/s41598-018-27308-1
rioxxterms.licenseref.urihttp://www.rioxx.net/licenses/all-rights-reserved
rioxxterms.licenseref.startdate2018-06-14
dc.contributor.orcidBaletto, F [0000-0003-1650-0010]
dc.identifier.eissn2045-2322
rioxxterms.typeJournal Article/Review
pubs.funder-project-idEngineering and Physical Sciences Research Council (EP/J010847/1)
pubs.funder-project-idEngineering and Physical Sciences Research Council (EP/K014560/1)
pubs.funder-project-idEngineering and Physical Sciences Research Council (EP/P022596/1)
cam.issuedOnline2018-06-14


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Attribution 4.0 International
Except where otherwise noted, this item's licence is described as Attribution 4.0 International