About this Abstract |
| Meeting |
2027 TMS Annual Meeting & Exhibition
|
| Symposium
|
Hume-Rothery Symposium: Data-Driven Materials Discovery and Phase Stability
|
| Presentation Title |
Data- and Simulation-Driven Design of Structural and Functional Materials: Successes and Challenges |
| Author(s) |
Eric Isaacs |
| On-Site Speaker (Planned) |
Eric Isaacs |
| Abstract Scope |
Data- and simulation-driven materials discovery is challenged by the vast design space of possible candidates and the difficulty of efficiently and reliably assessing synthesizability and the full set of relevant properties. I will describe materials design efforts that integrate AI/ML–based crystal structure generation, first-principles calculations, simplified thermodynamic models, phase diagram construction, and physics-based property modeling, illustrated through two application areas.
The first focuses on body-centered-cubic Nb-based refractory multicomponent alloys with targeted high-temperature strength and oxidation resistance. The second explores crystalline Fe-based oxides aimed at achieving high-permeability soft ferromagnets beyond existing ferrites.
Central to this work are (1) the rich crystal structure, electronic structure, and thermodynamic data available in open resources such as the Open Quantum Materials Database and (2) a growing ecosystem of accessible tools for candidate generation, high-throughput simulation, and materials informatics. I will conclude by highlighting key successes and persisting challenges in materials design and discovery. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, High-Temperature Materials, Magnetic Materials |