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

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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.

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作者简介

A. Petrov

St. Petersburg State University

编辑信件的主要联系方式.
Email: a.petrov@spbu.ru
俄罗斯联邦, St. Petersburg

Q. Ji

St. Petersburg State University

Email: a.petrov@spbu.ru
俄罗斯联邦, St. Petersburg

I. Murin

St. Petersburg State University

Email: a.petrov@spbu.ru
俄罗斯联邦, St. Petersburg

A. Ivanov-Schitz

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

Email: a.petrov@spbu.ru
俄罗斯联邦, Moscow

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2. Fig. 1. The arrangement of atoms in the simulated Pb25Sr6KF63 system at the beginning (a) and after the end (b) of the NEM calculations

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3. Fig. 2. Radial paired atomic distribution functions: F–F, Pb–Pb, Pb–F pairs in the Pb25Sr6KF63 (a) system. Vertical lines correspond to the situation of an ideal crystal with a fluorite structure; Pb–F (1) pairs in a β-PbF2 crystal, Pb–F (2) pairs, Sr–F (3), K–F (4) in the Pb25Sr6KF63 (b) system

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4. Fig. 3. Rms displacements of fluorine atoms localized in the first coordination sphere of metal atoms: Pb(1) in β-PbF2, Pb(2), Sr(3), K(4) in the PbF2–SrF2–KF system

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