A Sublattice Phase-Field Model for Direct CALPHAD Database Coupling

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.

arXiv comment8 pages, 8 figures

References in corpus (4)

• MOOSE: Enabling Massively Parallel Multiphysics Simulation
• Quantitative phase-field modeling of two-phase solidification
• Rapid multiphase-field model development using a modular free energy based approach with automatic differentiation in MOOSE/MARMOT
• General Phase-Field Model with Stability Requirements on Interfaces in $N$-Dimensional Phase-Field Space