About this Abstract |
Meeting |
2020 TMS Annual Meeting & Exhibition
|
Symposium
|
Computational Discovery and Design of Emerging Materials
|
Presentation Title |
L-15: Discovery of Rare-earth-free Magnetic Materials Using Adaptive Genetic Algorithm and First-principles Calculations |
Author(s) |
Zejin Yang, Kai-Ming Ho, Cai-Zhuang Wang |
On-Site Speaker (Planned) |
Cai-Zhuang Wang |
Abstract Scope |
Using the adaptive genetic algorithm and first principles calculations, we systematically explored the low-energy structures and magnetic properties of FexSiy compounds over a wide range of chemical compositions, especially focus on Fe-rich compounds. In addition to reproducing the experimentally synthesized structures, 36 new structures with energies less than 50 meV/atom with respect to the convex hull of experimentally known stable structures are obtained. Magnetic properties of these low-energy structures are investigated. Some of these structures are shown to be promising candidates for rare-earth-free permanent magnet. |
Proceedings Inclusion? |
Planned: Supplemental Proceedings volume |