Thermodynamics of bcc metals in phase-field-crystal models

dc.contributorAalto-yliopistofi
dc.contributorAalto Universityen
dc.contributor.authorJaatinen, A.
dc.contributor.authorAchim, C. V.
dc.contributor.authorElder, K. R.
dc.contributor.authorAla-Nissilä, Tapio
dc.contributor.departmentTeknillisen fysiikan laitosfi
dc.contributor.departmentDepartment of Applied Physicsen
dc.contributor.schoolPerustieteiden korkeakoulufi
dc.contributor.schoolSchool of Scienceen
dc.date.accessioned2015-04-28T09:43:19Z
dc.date.available2015-04-28T09:43:19Z
dc.date.issued2009
dc.description.abstractWe examine the influence of different forms of the free-energy functionals used in the phase-field-crystal (PFC) model, and compare them with the second-order density-functional theory (DFT) of freezing, by using bcc iron as an example case. We show that there are large differences between the PFC and the DFT and it is difficult to obtain reasonable parameters for existing PFC models directly from the DFT. Therefore, we propose a way of expanding the correlation function in terms of gradients that allows us to incorporate the bulk modulus of the liquid as an additional parameter in the theory. We show that this functional reproduces reasonable values for both bulk and surface properties of bcc iron, and therefore it should be useful in modeling bcc materials. As a further demonstration, we also calculate the grain boundary energy as a function of misorientation for a symmetric tilt boundary close to the melting transition.en
dc.description.versionPeer revieweden
dc.format.extent031602/1-10
dc.format.mimetypeapplication/pdfen
dc.identifier.citationJaatinen, A. & Achim, C. V. & Elder, K. R. & Ala-Nissilä, Tapio. 2009. Thermodynamics of bcc metals in phase-field-crystal models. Physical Review E. Volume 80, Issue 3. P. 031602/1-10. ISSN 1539-3755 (printed). DOI: 10.1103/physreve.80.031602.en
dc.identifier.doi10.1103/physreve.80.031602
dc.identifier.issn1539-3755 (printed)
dc.identifier.urihttps://aaltodoc.aalto.fi/handle/123456789/15779
dc.identifier.urnURN:NBN:fi:aalto-201504272439
dc.language.isoenen
dc.publisherAmerican Physical Society (APS)en
dc.relation.ispartofseriesPhysical Review Een
dc.relation.ispartofseriesVolume 80, Issue 3
dc.rights© 2009 American Physical Society (APS). http://www.aps.orgen
dc.rights.holderAmerican Physical Society (APS)
dc.subject.keywordfree energyen
dc.subject.keyworddensity functional theoryen
dc.subject.keywordcorrelation functionsen
dc.subject.keywordanisotropyen
dc.subject.keywordliquid crystalsen
dc.subject.otherPhysicsen
dc.titleThermodynamics of bcc metals in phase-field-crystal modelsen
dc.typeA1 Alkuperäisartikkeli tieteellisessä aikakauslehdessäfi
dc.type.dcmitypetexten
dc.type.versionFinal published versionen
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