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

• المؤلف الرئيسي: Huang, Xufa
• مؤلفون آخرون: Kedar Hippalgaonkar
• التنسيق: Final Year Project
• اللغة: English
• منشور في: Nanyang Technological University 2023
• الموضوعات: Engineering::Materials; Engineering::Computer science and engineering::Computing methodologies::Simulation and modeling
• الوصول للمادة أونلاين: https://hdl.handle.net/10356/165985
• المؤسسة: 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...