About this Abstract |
Meeting |
2022 TMS Annual Meeting & Exhibition
|
Symposium
|
Computational Thermodynamics and Kinetics
|
Presentation Title |
Thermodynamic Database of Sm-Ti Binary System from First-principles Calculations |
Author(s) |
Arkapol Saengdeejing, Ying Chen |
On-Site Speaker (Planned) |
Arkapol Saengdeejing |
Abstract Scope |
SmFe<sub>12</sub>-based compounds have been considered as a potential candidate that achieves on par or better performance than current commercially available Nd<sub>2</sub>Fe<sub>14</sub>B-based permanent magnet. Towards the instability of SmFe<sub>12</sub>, Ti is taken as one of the best stabilizing elements for SmFe<sub>12</sub>. As one of the sub-binary systems of Sm-Fe-Ti-X multinary, thermodynamic data of Sm-Ti is necessary, but there is no any data available either experimentally or computationally which makes difficult to explore the Sm-Fe-Ti-X multinary system through the CALPHAD approach. Employing first-principles calculations, we calculated the electronic structures at zero K and the lattice vibration effect of ordered phases. Combing with the cluster expansion method (CEM) and special quasirandom structures (SQS) we obtained the finite temperature Gibbs energy of disordered fcc, bcc, hcp and rhombohedral structures. The DFT-based thermodynamic database of Sm-Ti has been constructed and the first Sm-Ti phase diagram has been calculated accordingly. |
Proceedings Inclusion? |
Planned: |
Keywords |
Computational Materials Science & Engineering, Magnetic Materials, |