Density Functional Theory of Freezing and Phase Field Crystal Modeling

Details Density Functional Theory of Freezing and Phase Field Crystal Modeling Density Functional Theory of Freezing and Phase Field Crystal Modeling

2006-07-17

arxiv.org/abs/cond-mat/0607419v1

Physics

Condensed Matter

Materials Science

Scientific paper

In this paper the relationship between the density functional theory of freezing and phase field modeling is examined. More specifically a connection is made between the correlation functions that enter density functional theory and the free energy functionals used in phase field crystal modeling and standard models of binary alloys (i.e., regular solution model). To demonstrate the properties of the phase field crystal formalism a simple model of binary alloy crystallization is derived and shown to simultaneously model solidification, phase segregation, grain growth, elastic and plastic deformations in anisotropic systems with multiple crystal orientations on diffusive time scales.

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