Theory-guided machine learning to predict configurational energies of high distortion alloy systems

• Main Author: Huang, Xufa
• Other Authors: Kedar Hippalgaonkar
• Format: Final Year Project
• Language: English
• Published: Nanyang Technological University 2023
• Subjects: Engineering::Materials; Engineering::Computer science and engineering::Computing methodologies::Simulation and modeling
• Online Access: https://hdl.handle.net/10356/165985
• Institution: Nanyang Technological University

Cluster expansion (CE) is a popular surrogate model to density functional theory (DFT) for modeling the stability of alloy systems through configurational energies. However, since CE is a lattice-based model, its accuracy is often poor when applied to high-entropy alloys (HEAs) with significan...