|About this Abstract
||2020 TMS Annual Meeting & Exhibition
||Algorithm Development in Materials Science and Engineering
||Boosting the CALPHAD Modeling of Multi-component Systems by ab initio Calculations: Selected Case Studies
||Giancarlo Trimarchi, Qing Chen
|On-Site Speaker (Planned)
DFT is the main data source for the CALPHAD modeling of hypothetical multicomponent systems within the Compound Energy Formalism (CEF). However, the number of DFT calculations required by the CEF increases rapidly with the number of elements and sublattices in the system. Here, we assess the Effective Bond Energy Formalism (EBEF), a recently introduced scheme to model multi-component phases that requires fewer DFT calculations than the CEF. From a critical assessment of the EBEF, we observe that in its current formulation the parameters of the model are non-unique. Here, we propose an extra condition to ensure uniqueness of the EBEF parameters and show that the formalism so revised predicts ternary phase diagrams for the Mo-Ni-Re and Co-Cr-Re systems that agree with those obtained through the CEF calculating all ternary endmembers. We envisage that this revised EBEF will become a robust tool for DFT-driven CALPHAD modeling of multicomponent phases.
||Planned: Supplemental Proceedings volume