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Phase field modelling of interfaces from first principles
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Pruessner, Gunnar and Sutton, Adrian P. (2008) Phase field modelling of interfaces from first principles. In: Symposium on Interfacial Nanostructures in Ceramics held at the 2007 E-MRS Spring Meeting, Strasbourg, France, May 28-JUN 01, 2007. Published in: Journal of Physics: Conference Series, Volume 94 doi:10.1088/1742-6596/94/1/012002 ISSN 1742-6596.
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Official URL: http://iopscience.iop.org/1742-6596/94/1/012002
Abstract
Phase field modelling is a technique in (computational) material science that utilises diffuse interface constructions to simulate the dynamics of microstructural evolution. To date, phase field modelling of crystalline interfaces has been guided mainly by phenomenology and symmetry considerations, rather than microscopic physics. The central equation of motion minimises a free energy with respect to the phase field, which is considered as a space and time dependent, coarse-grained, continuous degree of freedom of the system. However, it is neither clear how to interpret the phase field microscopically, nor how to derive the equation of motion from atomic interactions. Based on the (classical) density functional theory by Haymet and Oxtoby, we derive the phase field model by Allen and Cahn, which is commonly used for modelling crystalline interfaces. In the present article, we summarise the physical implications of the various observables and parameters as well as the underlying approximations.
| Item Type: | Conference Item (UNSPECIFIED) | ||||
|---|---|---|---|---|---|
| Subjects: | Q Science > QC Physics T Technology > TA Engineering (General). Civil engineering (General) |
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| Divisions: | Faculty of Science, Engineering and Medicine > Science > Mathematics | ||||
| Library of Congress Subject Headings (LCSH): | Interfaces (Physical sciences), Materials science, Microstructure, Density functionals, Lattice theory | ||||
| Journal or Publication Title: | Journal of Physics: Conference Series | ||||
| Publisher: | Institute of Physics Publishing Ltd. | ||||
| ISSN: | 1742-6596 | ||||
| Editor: | Finnis, MW and Hoffmann, MJ and GautierSoyer, M | ||||
| Official Date: | 2008 | ||||
| Dates: |
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| Volume: | Volume 94 | ||||
| Number of Pages: | 10 | ||||
| DOI: | 10.1088/1742-6596/94/1/012002 | ||||
| Status: | Peer Reviewed | ||||
| Publication Status: | Published | ||||
| Access rights to Published version: | Restricted or Subscription Access | ||||
| Funder: | Royal Society (Great Britain), Research Councils UK (RCUK), European Commission (EC) | ||||
| Grant number: | NMP3-CT-2005-013862 (EC) | ||||
| Title of Event: | Symposium on Interfacial Nanostructures in Ceramics held at the 2007 E-MRS Spring Meeting | ||||
| Type of Event: | Other | ||||
| Location of Event: | Strasbourg, France | ||||
| Date(s) of Event: | May 28-JUN 01, 2007 |
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