A Sublattice Phase-Field Model for Direct CALPHAD Database Coupling

TL;DR

This paper introduces a novel phase-field model that directly integrates CALPHAD thermodynamic data using a sublattice approach, enabling more accurate and straightforward microstructural simulations without intermediate fitting.

Contribution

It presents a new sublattice phase-field model based on KKS that directly couples CALPHAD data to microstructural evolution simulations.

Findings

Successfully applied to U-Zr and Mo-Ni-Re systems.

Eliminates the need for intermediate data fitting.

Enhances accuracy of phase-field modeling with CALPHAD data.

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.