Modeling materials with phase field crystal models
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Aalto-yliopiston teknillinen korkeakoulu |
Doctoral thesis (article-based)
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Authors
Date
2010
Major/Subject
Mcode
Degree programme
Language
en
Pages
Verkkokirja (816 KB, 70 s.)
Series
TKK dissertations,
260
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.Description
Supervising professor
Ala-Nissilä, Tapio, Prof.Thesis advisor
Ala-Nissilä, Tapio, Prof.Louhenkilpi, Seppo, Prof.
Elder, Ken, Prof., Oakland University, USA
Keywords
phase field crystal, density functional theory of classical systems, crystal growth
Other note
Parts
- [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.
- [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.
- [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.
- [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.
- [Publication 5]: A. Jaatinen and T. Ala-Nissila. Eighth-order phase-field-crystal model for two-dimensional crystallization. Physical Review E, accepted for publication.