| About this Abstract |
| Meeting |
2023 TMS Annual Meeting & Exhibition
|
| Symposium
|
Materials Genome, CALPHAD, and a Career over the Span of 20, 50, and 60 Years: An FMD/SMD Symposium in Honor of Zi-Kui Liu
|
| Presentation Title |
Rapidly Generating Calphad Databases with High-throughput First-principles Calculations |
| Author(s) |
Brandon Bocklund, Aurélien Perron |
| On-Site Speaker (Planned) |
Brandon Bocklund |
| Abstract Scope |
Calphad modeling plays a foundational role in mapping the Materials Genome and powering materials design, but high-quality multicomponent Calphad databases are still difficult to develop. The rise of computing power and software tools have made DFT calculations increasingly accessible, but these approaches have not yet been widely adopted by Calphad modeling experts. This presentation will demonstrate our systematic use of first-principles calculations and empirical models to rapidly generate Calphad databases. Finite temperature formation energies for solid phases are computed by high-throughput DFT. Liquid mixing energies are estimated using semi-empirical models. Using the ESPEI software package, these thermodynamic properties are used to automatically generate Calphad model parameters for a 10 component refractory high entropy alloy system without relying on any experimental data. The database has excellent qualitative agreement with known phase diagrams, validating this approach for obtaining reasonable estimates for Calphad model parameters.
Prepared by LLNL under Contract No. DE-AC52–07NA27344. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
ICME, Computational Materials Science & Engineering, Phase Transformations |