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arXiv · 2103.16603

A Sublattice Phase-Field Model for Direct CALPHAD Database Coupling

D. Schwen·C. Jiang·L. K. Aagesen
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Abstract

The phase-field method has been established as a de facto standard for simulating the microstructural evolution of materials. In quantitative modeling the assessment and compilation of thermodynamic/kinetic data is largely dominated by the CALPHAD approach, which has produced a large set of experimentally and computationally generated Gibbs free energy and atomic mobility data in a standardized format: the thermodynamic database (TDB) file format. Harnessing this data for the purpose of phase-field modeling is an ongoing effort encompassing a wide variety of approaches. In this paper, we aim to directly link CALPHAD data to the phase-field method, without intermediate fitting or interpolation steps. We introduce a model based on the Kim-Kim-Suzuki (KKS) approach. This model includes sublattice site fractions and can directly utilize data from TDB files. Using this approach, we demonstrate the model on the U-Zr and Mo-Ni-Re systems.

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D. Schwen, C. Jiang, L. K. Aagesen. 2021-03-30. A Sublattice Phase-Field Model for Direct CALPHAD Database Coupling. https://doi.org/10.1016/j.commatsci.2021.110466

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