|About this Abstract
||7th World Congress on Integrated Computational Materials Engineering (ICME 2023)
||Automated Hierarchical Screening of Refractory Multicomponent Alloys with High Intrinsic Ductility and Surface Passivation Potency
||Aditya Sundar, Yong-Jie Hu, Liang Qi
|On-Site Speaker (Planned)
Body-centered cubic (bcc) refractory multicomponent alloys are of great interest due to their remarkable strength at high temperatures. Optimizing the chemical compositions of these alloys to achieve a combination of high strength, room-temperature ductility, and corrosion resistance remains challenging. With physics-informed descriptors and a simple bond-counting model, we developed regression models to predict the unstable stacking fault energy (γusf) and surface energy (γsurf) for BCC multicomponent alloys. Then we develop hierarchical screening models to identify promising alloys from a 13-element composition space (Ti-Zr-Hf-V-Nb-Ta-Mo-W-Re-Ru-Al-Cr-Si). We rapidly screen over ~10 million quaternary alloys using our regression models to search for alloy candidates that may have enhanced strength-ductile synergies. The results combined with high-throughput thermodynamics calculations are used to discover ~1000 promising bcc refractory alloy compositions with potentially high ductility potency, the thermodynamic stability of single bcc phase at least at 800 C, and the thermodynamic capability to passive oxide films.