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arXiv · 1502.01982

Thermodynamic Relationships for Bulk Crystalline and Liquid Phases in the Phase-Field Crystal Model

Victor W. L. Chan·Nirand Pisutha-Arnond·Katsuyo Thornton
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Abstract

We present thermodynamic relationships between the free energy of the phase-field crystal (PFC) model and thermodynamic state variables for bulk phases under hydrostatic pressure. This relationship is derived based on the thermodynamic formalism for crystalline solids of Larché and Cahn [Larché and Cahn, Acta Metallurgica, Vol. 21, 1051 (1973)]. We apply the relationship to examine the thermodynamic processes associated with varying the input parameters of the PFC model: temperature, lattice spacing, and the average value of the PFC order parameter, $\bar{n}$. The equilibrium conditions between bulk crystalline solid and liquid phases are imposed on the thermodynamic relationships for the PFC model to obtain a procedure for determining solid-liquid phase coexistence. The resulting procedure is found to be in agreement with the method commonly used in the PFC community, justifying the use of the common-tangent construction to determine solid-liquid phase coexistence in the PFC model. Finally, we apply the procedure to an eighth-order-fit (EOF) PFC model that has been parameterized to body-centered-cubic ($bcc$) Fe [Jaatinen et al., Physical Review E 80, 031602 (2009)] to demonstrate the procedure as well as to develop physical intuition about the PFC input parameters. We demonstrate that the EOF-PFC model parameterization does not predict stable $bcc$ structures with positive vacancy densities. This result suggests an alternative parameterization of the PFC model, which requires the primary peak position of the two-body direct correlation function to shift as a function of $\bar{n}$.

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Victor W. L. Chan, Nirand Pisutha-Arnond, Katsuyo Thornton. 2015-02-06. Thermodynamic Relationships for Bulk Crystalline and Liquid Phases in the Phase-Field Crystal Model. https://arxiv.org/abs/1502.01982

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