| About this Abstract |
| Meeting |
2021 TMS Annual Meeting & Exhibition
|
| Symposium
|
High Temperature Electrochemistry IV
|
| Presentation Title |
First-principles Molecular Dynamics and CALPHAD Modeling of the CaF2-MgF2-SiO2 Molten Salt System |
| Author(s) |
Yifan Zhang, Uday Pal, Adam Clayton Powell, Michael Gao, Yu Zhong |
| On-Site Speaker (Planned) |
Yifan Zhang |
| Abstract Scope |
In order to study the transport properties of ions and phase transformations in CaF2-MgF2-SiO2 molten salt system, this work provides extensive simulations from both molecular dynamics and CALPHAD approaches. The local structures, ionic self-diffusion coefficients, and viscosity of this system are investigated by classical interatomic potential molecular dynamics (IPMD) and first-principles molecular dynamics (FPMD). In addition, the thermodynamic database of CaF2-MgF2-SiO2 molten salt system is also established by using the CALPHAD approach and phase diagrams are predicted at different temperatures. All calculated properties are compared with experimental data from existing literature. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, Modeling and Simulation, |