[G] Phase Stability and Phase Transformations

12:30 PM - 12:45 PM JST(3:30 AM - 3:45 AM UTC)

[203] Machine Learning Interatomic Potential Calculations of Finite-Temperature Mixing Energy for CALPHAD Database Development

○Arkapol Saengdeejing¹, Ryoji Sahara¹ (1. NIMS)

Keywords:

CALPHAD,Thermodynamic modeling,machine learning interatomic potential,SQS

Universal MLIP (MatterSim) was used to calculate the mixing enthalpies and finite-temperature excess Gibbs free energies of disordered FCC, BCC, and HCP phases for 45 first-row transition-metal binary systems. The results are compared with CALPHAD databases, demonstrating the potential of MLIPs for rapid thermodynamic database development.