Ab Initio Molecular Dynamics Simulation of the Superionic State in Pb_0.78Sr_0.19K_0.03F_1.97 Solid Solution: Behavioral Features of the Fluorine Ion Sublattice

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发表日期：

2024年4月1日

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A. V. Petrov,
Q. Ji,
I. V. Murin,
A. K. Ivanov-Schitz

摘要

Abstract

The structural and transport features of the behavior of the fluorine ion sublattice of Pb_0.78Sr_0.19K_0.03F_1.97 solid solution have been studied by the ab initio molecular dynamics method. It is shown that the local diffusion of fluorine anions changes with the nature of dopant atom, which is consistent with the experimental transport characteristics.

Ab Initio Molecular Dynamics Simulation of the Superionic State in Pb0.78Sr0.19K0.03F1.97 Solid Solution: Behavioral Features of the Fluorine Ion Sublattice

摘要

Ab Initio Molecular Dynamics Simulation of the Superionic State in Pb_0.78Sr_0.19K_0.03F_1.97 Solid Solution: Behavioral Features of the Fluorine Ion Sublattice