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Phase-field model of interfaces in single-component systems derived from classical density functional theory
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Pruessner, Gunnar and Sutton, Adrian P. (2008) Phase-field model of interfaces in single-component systems derived from classical density functional theory. Physical Review B (Condensed Matter and Materials Physics), Vol.77 (No.5). doi:10.1103/PhysRevB.77.054101 ISSN 1098-0121.
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Official URL: http://dx.doi.org/10.1103/PhysRevB.77.054101
Abstract
Phase-field models have been applied in recent years to grain boundaries in single-component systems. The models are based on the minimization of a free energy functional, which is constructed phenomenologically rather than being derived from first principles. In single-component systems, the free energy is a functional of a "phase field," which is an order parameter often referred to as the crystallinity in the context of grain boundaries, but with no precise definition as to what that term means physically. We present a derivation of the phase-field model by Allen and Cahn from classical density functional theory first for crystal-liquid interfaces and then for grain boundaries. The derivation provides a clear physical interpretation of the phase field, and it sheds light on the parameters and the underlying approximations and limitations of the theory. We suggest how phase-field models may be improved.
Item Type: | Journal Article | ||||
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Subjects: | Q Science > QA Mathematics Q Science > QC Physics |
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Divisions: | Faculty of Science, Engineering and Medicine > Science > Mathematics | ||||
Library of Congress Subject Headings (LCSH): | Interfaces (Physical sciences), Interfaces (Physical sciences) -- Mathematical models, Density functionals | ||||
Journal or Publication Title: | Physical Review B (Condensed Matter and Materials Physics) | ||||
Publisher: | American Physical Society | ||||
ISSN: | 1098-0121 | ||||
Official Date: | February 2008 | ||||
Dates: |
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Volume: | Vol.77 | ||||
Number: | No.5 | ||||
Number of Pages: | 11 | ||||
DOI: | 10.1103/PhysRevB.77.054101 | ||||
Status: | Peer Reviewed | ||||
Publication Status: | Published | ||||
Access rights to Published version: | Restricted or Subscription Access |
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