About this Abstract |
Meeting |
2022 TMS Annual Meeting & Exhibition
|
Symposium
|
Materials and Chemistry for Molten Salt Systems
|
Presentation Title |
First-principles Molecular Dynamics of CaF2-MgF2 Molten Salt System |
Author(s) |
Yifan Zhang, Abu Shama Mohammad Miraz, Uday Pal, Adam Powell, Michael Gao, Yu Zhong |
On-Site Speaker (Planned) |
Yifan Zhang |
Abstract Scope |
To study the transport properties of ions and phase transformations in the CaF2-MgF2 molten salt system, this work provides extensive simulations from molecular dynamics 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). Since there are no suitable potential parameters for IPMD simulation of the CaF2-MgF2 system currently, a genetic algorithm built by Python was used to fit the parameters to the physical properties of the salt. The fitted parameters will be more accurate in the MD simulation to obtain the properties of the material through thousands of high-throughput calculations in the genetic algorithm and comparison with experimental data and DFT results. All calculated properties are compared with experimental data from existing literature. |
Proceedings Inclusion? |
Planned: |
Keywords |
Computational Materials Science & Engineering, Modeling and Simulation, |