|About this Abstract
||MS&T23: Materials Science & Technology
||Thermodynamics of Materials in Extreme Environments
||Exploring and Implementing Thermodynamic Models for Liquid and their Applications to Thermodynamic Modeling of Molten Salts
||Rushi Gong, Shun-Li Shang, Vitaliy G Goncharov, Bryn Elyse Merrill, Xiaofeng Guo, Zi-Kui Liu
|On-Site Speaker (Planned)
CALPHAD-based thermodynamic modeling enables quantitative descriptions of properties and relations of phases in multi-component complex systems. The models for crystalline phases are largely dictated by their crystal structures in terms of compound energy formalism based on sublattices due to Wyckoff positions, while the models for liquid phases are more complex due to their less-well defined atomic structures. The commonly used thermodynamic models for liquid include the associate model, the two-sublattice ionic liquid model, and the modified quasichemical model (MQM) in the CALPHAD community and the molecular interaction volume model (MIVM) and the universal quasichemical model (UNIQUAC) in the chemistry community. Recently, we have implemented these models in our open-source software tools of PyCalphad (https://pycalphad.org) and ESPEI (https://espei.org). In the present work, the KCl-LiCl-LaCl3 system is selected as a model system to demonstrate the new capabilities and compare the outcomes from those models through uncertainty quantification analysis.