[G] 計算材料科学・データ科学

9:45 〜 10:00

[284] Predictive Modeling of Room-Temperature Microstructures in Ni-Al Binary Alloys Using First-Principles Phase Field Simulations

○Rohit Dahule¹, Aditya Gollapalli², Arkapol Saengdeejing¹, Abhishek K. Singh², Toyohiro Chikyo¹, Ryoji Sahara¹, Kaoru Ohno^1,3 (1. National Institute for Materials Science, 2. Indian Institute of Science, 3. Yokohama National University)

キーワード：

First-Principles Phase Field (FPPF)、Microstructure Evolution、Ni-Al Alloys、Density Functional Theory

A First-Principles Phase Field (FPPF) framework integrating DFT, cluster expansion, phonon calculations, and phase-field simulations for predicting microstructure evolution in Ni-Al alloys. The approach captures composition-dependent phase separation and cuboidal precipitate formation without empirical thermodynamic data.