The structural and transport characteristics of the behavior of the fluorine-ion sublattice in the solid solution Pb0.78Sr0.19K0.03F1.97 were studied using the method of non-empirical molecular dynamics. It is shown that the local diffusion of fluoride ions varies depending on the nature of the dopant atom, which is consistent with experimentally observed transport characteristics.
Translated title of the contributionAb initio molecular dynamics simulation of the superionic state in Pb<sub>0.78</sub>Sr<sub>0.19</sub>K<sub>0.03</sub>F<sub>1.97</sub> solid solution: fluoride sublattice behaviour
Original languageRussian
Pages (from-to)284-289
Number of pages6
JournalКРИСТАЛЛОГРАФИЯ
Volume69
Issue number2
DOIs
StatePublished - 19 Jul 2024

ID: 122275244