Computational insights into the structural, thermodynamic and transport properties of CaF2-MgF2 binary fluoride system at high temperatures
YF Zhang and R Chahal and MM Azeem and S Lam and K Ludwig and U Pal and MC Gao and A Powell and Y Zhong, COMPUTATIONAL MATERIALS SCIENCE, 245, 113294 (2024).
DOI: 10.1016/j.commatsci.2024.113294
The structural, thermodynamic and transport properties of the CaF2-MgF2
molten salt system were investigated with ab initio molecular dynamics
(AIMD), system-specific neural network interatomic potentials (NNIPs)
and universal PreFerred Potentials (PFP). We trained an NNIP model using
AIMD data as input and used this potential to efficiently simulate the
interactions within a large supercell in a temperature range of
1273-1773 K. The Large-scale Atomic/Molecular Massively Parallel
Simulator (LAMMPS) code was employed to validate our trained NNIP model.
The Matlantis software with universal PFP is also presented to prove its
feasibility for MD calculations and can be considered as a useful
alternative simulation tool for higher-order systems where existing
potentials are not readily available. We calculated structural and
thermodynamic properties including radial distribution function (RDF),
angular distribution function (ADF), specific heat capacity, ionic self-
diffusivity, and viscosity. Our results indicate that the system
exhibited a high degree of structural disorder, with the Ca, Mg, and F
ions forming a liquid solution. Using PFP, the positions of the first
peak in RDFs for Ca-F and Mg-F pairs are only slightly left-shifted
(<0.05 & Aring;), and the estimated viscosity of the melt decreases from
4.613 mPa
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