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

Petrov, А. V.

doi:10.31857/S0023476124020123

PII

10.31857/S0023476124020123-1

DOI

10.31857/S0023476124020123

Publication type

Article

Status

Published

Authors

А. V. Petrov

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

Volume/ Edition

Volume 69 / Issue number 2

Pages

284-289

Abstract

The structural and transport characteristics of the behavior of the fluorine-ion sublattice in the solid solution Pb_0.78Sr_0.19K_0.03F_1.97 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.

Keywords

Date of publication

15.09.2025

Year of publication

2025

Number of purchasers

Views

References

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GOST	Petrov �. Ab initio molecular dynamics simulation of the superionic state in Pb_0.78Sr_0.19K_0.03F_1.97 solid solution: fluoride sublattice behaviour // Crystallography Reports. – 2024. – V. 69. – Issue number 2 C. 284-289 . URL: https://crystallographyras.ru/10-31857-s0023476124020123-1/?version_id=110131. DOI: 10.31857/S0023476124020123
MLA	Petrov, А. V "Ab initio molecular dynamics simulation of the superionic state in Pb_0.78Sr_0.19K_0.03F_1.97 solid solution: fluoride sublattice behaviour." Crystallography Reports. 69.2 (2024).:284-289. DOI: 10.31857/S0023476124020123
APA	Petrov �. (2024). Ab initio molecular dynamics simulation of the superionic state in Pb_0.78Sr_0.19K_0.03F_1.97 solid solution: fluoride sublattice behaviour. Crystallography Reports. vol. 69, no. 2, pp.284-289 DOI: 10.31857/S0023476124020123

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Ab initio molecular dynamics simulation of the superionic state in Pb_0.78Sr_0.19K_0.03F_1.97 solid solution: fluoride sublattice behaviour

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

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Ab initio molecular dynamics simulation of the superionic state in Pb_0.78Sr_0.19K_0.03F_1.97 solid solution: fluoride sublattice behaviour