Modeling materials with phase field crystal models

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dc.contributor Aalto-yliopisto fi
dc.contributor Aalto University en
dc.contributor.advisor Ala-Nissilä, Tapio, Prof.
dc.contributor.advisor Louhenkilpi, Seppo, Prof.
dc.contributor.advisor Elder, Ken, Prof., Oakland University, USA Jaatinen, Akusti 2012-08-29T09:47:39Z 2012-08-29T09:47:39Z 2010
dc.identifier.isbn 978-952-60-3519-2 (PDF)
dc.identifier.isbn 978-952-60-3518-5 (printed) #8195;
dc.identifier.issn 1795-4584
dc.description.abstract The phase field crystal (PFC) model is a novel approach for modeling phenomena on atomistic length and diffusive time scales. In this dissertation, we present new advances in the methodology of the PFC model and describe applications to solidification and grain boundaries. We present an extended phase diagram for the original formulation of the PFC model that allows to model three dimensional hexagonal and cubic close-packed crystal structures. The original PFC model is also applied to study crystallization of different polymorphs in diffusion-controlled growth. We also study the connection between the PFC model and statistical mechanical density functional theory of classical systems. Based on these studies, we propose a new variant of the PFC model. We show that using our new formulation of the model, it is possible to reproduce certain static and dynamic properties of the density functional theory with significantly greater accuracy than with previously proposed PFC models without losing the numerical feasibility of the PFC model. The new PFC model is applied to study grain boundaries of body-centered cubic iron near its melting point. en
dc.format.extent Verkkokirja (816 KB, 70 s.)
dc.format.mimetype application/pdf
dc.language.iso en en
dc.publisher Aalto-yliopiston teknillinen korkeakoulu en
dc.relation.ispartofseries TKK dissertations, 260 en
dc.relation.haspart [Publication 1]: A. Jaatinen and T. Ala-Nissila. 2010. Extended phase diagram of the three-dimensional phase field crystal model. Journal of Physics: Condensed Matter, volume 22, number 20, 205402, 4 pages. en
dc.relation.haspart [Publication 2]: G. Tegze, L. Gránásy, G. I. Tóth, F. Podmaniczky, A. Jaatinen, T. Ala-Nissila, and T. Pusztai. 2009. Diffusion-controlled anisotropic growth of stable and metastable crystal polymorphs in the phase-field crystal model. Physical Review Letters, volume 103, number 3, 035702, 4 pages. en
dc.relation.haspart [Publication 3]: A. Jaatinen, C. V. Achim, K. R. Elder, and T. Ala-Nissila. 2009. Thermodynamics of bcc metals in phase-field-crystal models. Physical Review E, volume 80, number 3, 031602, 10 pages. en
dc.relation.haspart [Publication 4]: A. Jaatinen, C. V. Achim, K. R. Elder, and T. Ala-Nissila. 2010. Phase field crystal study of symmetric tilt grain boundaries of iron. Technische Mechanik, volume 30, numbers 1-3, pages 169-176. en
dc.relation.haspart [Publication 5]: A. Jaatinen and T. Ala-Nissila. Eighth-order phase-field-crystal model for two-dimensional crystallization. Physical Review E, accepted for publication. en
dc.subject.other Physics
dc.title Modeling materials with phase field crystal models en
dc.type G5 Artikkeliväitöskirja fi Aalto-yliopiston teknillinen korkeakoulu fi
dc.contributor.department Teknillisen fysiikan laitos fi
dc.contributor.department Department of Applied Physics en
dc.subject.keyword phase field crystal en
dc.subject.keyword density functional theory of classical systems en
dc.subject.keyword crystal growth en
dc.identifier.urn URN:ISBN:978-952-60-3519-2
dc.type.dcmitype text en
dc.type.ontasot Väitöskirja (artikkeli) fi
dc.type.ontasot Doctoral dissertation (article-based) en
dc.contributor.supervisor Ala-Nissilä, Tapio, Prof.

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