arXiv (Cornell University)
Analytical Gradient-Based Optimization of CALPHAD Model Parameters
May 2025 • Courtney Kunselman, Brandon Bocklund, Richard Otis, Raymundo Arróyave
The calibration of CALPHAD (CALculation of PHAse Diagrams) models involves the solution of a very challenging high-dimensional multiobjective optimization problem. Traditional approaches to parameter fitting predominantly rely on gradient-free methods, which while robust, are computationally inefficient and often scale poorly with model complexity. In this work, we introduce and demonstrate a generalizable framework for analytic gradient-based optimization of the parameters of the CALPHAD model enabled by the rece…