Thermodynamics of bcc metals in phase-field-crystal models

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dc.contributor Aalto-yliopisto fi
dc.contributor Aalto University en Jaatinen, A. Achim, C. V. Elder, K. R. Ala-Nissilä, Tapio 2015-04-28T09:43:19Z 2015-04-28T09:43:19Z 2009
dc.identifier.citation Jaatinen, 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.issn 1539-3755 (printed)
dc.description.abstract We 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.format.extent 031602/1-10
dc.format.mimetype application/pdf en
dc.language.iso en en
dc.publisher American Physical Society (APS) en
dc.relation.ispartofseries Physical Review E en
dc.relation.ispartofseries Volume 80, Issue 3
dc.rights © 2009 American Physical Society (APS). en
dc.subject.other Physics en
dc.title Thermodynamics of bcc metals in phase-field-crystal models en
dc.type A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä fi
dc.description.version Peer reviewed en
dc.rights.holder American Physical Society (APS) Perustieteiden korkeakoulu fi School of Science en
dc.contributor.department Teknillisen fysiikan laitos fi
dc.contributor.department Department of Applied Physics en
dc.subject.keyword free energy en
dc.subject.keyword density functional theory en
dc.subject.keyword correlation functions en
dc.subject.keyword anisotropy en
dc.subject.keyword liquid crystals en
dc.identifier.urn URN:NBN:fi:aalto-201504272439
dc.type.dcmitype text en
dc.identifier.doi 10.1103/physreve.80.031602
dc.type.version Final published version en

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