Ab initio molecular dynamics simulation of the superionic state in Pb0.78Sr0.19K0.03F1.97 solid solution: fluoride sublattice behaviour-Reference-Cited by-同舟云学术

Ab initio molecular dynamics simulation of the superionic state in Pb0.78Sr0.19K0.03F1.97 solid solution: fluoride sublattice behaviour

Published:2024-07-19 Issue:2 Volume:69 Page:284-289
ISSN:0023-4761
Container-title:Кристаллография
language:
Short-container-title:Kristallografiâ

Author:

Petrov A. V.¹,Ji Q.¹,Murin I. V.¹,Ivanov-Schitz A. K.²

Affiliation:

1. St. Petersburg State University

2. Shubnikov Institute of Crystallography of Kurchatov Complex of Crystallography and Photonics of NRC “Kurchatov Institute”

Abstract

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.

Publisher

The Russian Academy of Sciences

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