About this Abstract |
Meeting |
2023 TMS Annual Meeting & Exhibition
|
Symposium
|
Thermodynamics and Kinetics of Alloys
|
Presentation Title |
An investigation and selected applications of the effective bond energy formalism |
Author(s) |
Giancarlo Trimarchi, Qing Chen |
On-Site Speaker (Planned) |
Giancarlo Trimarchi |
Abstract Scope |
The recently introduced Effective Bond Energy Formalism (EBEF) models the Gibbs energy of multi-sublattice phases with a sum of terms corresponding to distinct pairs, triplets, etc, of sublattices. Density Functional Theory (DFT) is the tool of choice to generate the data needed to estimate the parameters of the model. In contrast with the Compound Energy Formalism (the standard CALPHAD approach to model multi-sublattice systems), the ternary endmembers can be estimated with the EBEF using only the DFT total energies of the binary endmembers. This affords an advantage when the number of endmembers increases rapidly with the number of sublattices like for the sigma phase. We have previously proposed to fit the EBEF coefficients to the binary DFT data by the technique of singular value decomposition. Here, we further investigate this approach applying it to the sigma-phase endmembers of a range of systems including Al-Nb-Ti, Al-Nb-V, and Co-Cr-Ta. |
Proceedings Inclusion? |
Planned: |
Keywords |
Computational Materials Science & Engineering, ICME, Machine Learning |