title: Dynamic Fluctuation of U3+Coordination Structure in the Molten LiCl-KCl Eutectic via First Principles Molecular Dynamics Simulations.
abstract: The dynamic fluctuation of the U3+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 U3+, dynamics of the nearest U-Cl distances, and van Hove function were evaluated. It was revealed that fast exchange of Cl-occurred between the first and second coordination shells of U3+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 U3+in the molten LiCl-KCl-UCl3mixture and a high temperature was conducive to the formation of low coordinated structure.
authors.forename: Xuejiao
authors.initials: X
authors.lastname: Li
authors.forename: Jia
authors.initials: J
authors.lastname: Song
authors.forename: Shuping
authors.initials: S
authors.lastname: Shi
authors.forename: Liuming
authors.identifier: http://orcid.org/0000-0002-2539-7476
authors.initials: L
authors.lastname: Yan
authors.forename: Zhaochun
authors.initials: Z
authors.lastname: Zhang
authors.affiliation: Institute of Nuclear Physics and Chemistry, China Academy of Engineering Physics , Mianyang 621900, China.
authors.forename: Tao
authors.initials: T
authors.lastname: Jiang
authors.affiliation: Institute of Nuclear Physics and Chemistry, China Academy of Engineering Physics , Mianyang 621900, China.
authors.forename: Shuming
authors.initials: S
authors.lastname: Peng