Computer Simulation of Fluorine Ionic Mobility in β-PbF2 Crystal Doped with Strontium and Potassium Fluorides
А. V. Petrova, *, Q. Jia, and I. V. Murina
aInstitute of Chemistry, St. Petersburg State University, St. Petersburg, 198504 Russia
email: *a.petrov@spbu.ru
Received 13 October, 2022
Abstract—
The ion transport processes in homo- and heterovalent solid solutions based on the β-PbF2 crystal were studied using the molecular dynamics method. It was shown that the doping of this crystal with strontium fluoride leads to an increase in the mobility of fluorine atoms. The migration of fluorine by the vacancy mechanism explains the increase in the mobility of fluorine atoms in the Pb0.75Sr0.2K0.05F1.95 solid solution crystal.
Keywords:
Ionic mobility,
inorganic fluorides,
solid electrolytes,
molecular dynamics,
solid solution,
lead fluoride
DOI: 10.1134/S1070363222120404