1 research outputs found
Dynamic Fluctuation of U<sup>3+</sup> Coordination Structure in the Molten LiCl–KCl Eutectic via First Principles Molecular Dynamics Simulations
The
dynamic fluctuation of the U<sup>3+</sup> coordination structure
in a molten LiCl–KCl mixture was studied using first principles
molecular dynamics (FPMD) simulations. The radial distribution function,
probability distribution of coordination numbers, fluctuation of coordination
number and cage volume, self-diffusion coefficient and solvodynamic
mean radius of U<sup>3+</sup>, dynamics of the nearest U–Cl
distances, and van Hove function were evaluated. It was revealed that
fast exchange of Cl<sup>–</sup> occurred between the first
and second coordination shells of U<sup>3+</sup> accompanied with
fast fluctuation of coordination number and rearrangement of coordination
structure. It was concluded that 6-fold coordination structure dominated
the coordination structure of U<sup>3+</sup> in the molten LiCl–KCl–UCl<sub>3</sub> mixture and a high temperature was conducive to the formation
of low coordinated structure