ICAMS / Interdisciplinary Centre for Advanced Materials Simulation


Thermodynamic consistency and fast dynamics in phase-field crystal modeling

M. Cheng, J. Kundin, D. Li, H. Emmerich.

Philosophical Magazine Letters, 92, 517-526, (2012)

A general formulation is presented to derive the equation of motion and demonstrate thermodynamic consistency for several classes of phase-field (PF) and PF crystal (PFC) models. It can be applied to models with a conserved and non-conserved phase-field variable, describing either locally uniform or periodic stable states, and containing slow as well as fast thermodynamic variables. The approach is based on an entropy functional formalism previously developed in the context of PF models for locally uniform states [P. Galenko and D. Jou, Phys. Rev. E 71 (2005) p.046125] and thus allows to extend several properties of the latter to PF models for periodic states, i.e., PFC models.

Keyword(s): phase-field crystal model; thermodynamic consistency; computed simulation; crystal growth; phase equilibria
DOI: 10.1080/09500839.2012.691215
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