[G] Computational Materials Science and Data Science

10:45 AM - 11:00 AM JST(1:45 AM - 2:00 AM UTC)

[287] Free energy calculations of Al-Cu compounds considering anharmonic vibrations coupled with NNP-SSCHA and application to theoretical phase diagrams

○Hirokazu Okabe^1,2, Takao Suzuki¹, Masanori Enoki³, Hiroshi Ohtani⁴ (1. JX Advanced Metals Corporation, 2. Tohoku Univ., 3. Shimane Univ., 4. Tohoku Univ. NICHe)

Keywords:

Neural Network Potential,First Principle Calculation,Theoretical Phase Diagram,Stochastic Self-Consistent Harmonic Approximation

Neural network potentials (NNPs) have emerged as a promising alternative to density functional theory (DFT), enabling extensive phase-space sampling while maintaining DFT-level accuracy. In this study, NNPs combined with the SSCHA were used to evaluate anharmonic free energies of Al–Cu compounds and reconstruct the theoretical phase diagram.