About this Abstract |
Meeting |
2025 TMS Annual Meeting & Exhibition
|
Symposium
|
AI/Data Informatics: Computational Model Development, Verification, Validation, and Uncertainty Quantification
|
Presentation Title |
Discovery of Quaternary Structural Materials Using Constrained Generative Models |
Author(s) |
Karun Kumar Rao, Alexander New, Nina Borodin, Nam Q Le, Christopher Stiles |
On-Site Speaker (Planned) |
Karun Kumar Rao |
Abstract Scope |
The exploration of new materials in the Ti-Al-Fe-Si system is crucial for in situ manufacturing on the Moon where element availability is limited. Currently, there are no experimentally verified stable phases within this system. We modified a generative model to incorporate specific constraints, enabling the generation of crystal structures within this chemical space. From an initial pool of one million generated materials, we performed a preliminary screening using the CHGNET force field to relax the structures, resulting in the identification of 100 promising candidates. These were subsequently validated using Density Functional Theory. Among the validated structures, we discovered seven symmetrically distinct structures with an energy above the hull less than 0.1 eV/atom, indicating potential metastability. These structures present promising candidates for synthesis and further investigation of their mechanical properties, potentially contributing to the development of new materials which can be synthesized using lunar regolith. |
Proceedings Inclusion? |
Planned: |
Keywords |
Machine Learning, Modeling and Simulation, Computational Materials Science & Engineering |