Pb0.78Sr0.19K0.03F1.97 固溶体中超离子态的 Ab Initio 分子动力学模拟：氟离子子晶格的行为特征

IF 0.6 4区材料科学 Q4 CRYSTALLOGRAPHY

Crystallography Reports Pub Date : 2024-06-06 DOI:10.1134/s1063774524600145

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

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引用次数: 0

摘要

摘要利用ab initio分子动力学方法研究了Pb0.78Sr0.19K0.03F1.97固溶体氟离子亚晶格的结构和输运行为特征。结果表明，氟离子的局部扩散随掺杂原子性质的变化而变化，这与实验的输运特征是一致的。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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

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

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.

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来源期刊

Crystallography Reports 化学-晶体学

CiteScore

1.10

自引率

28.60%

发文量

审稿时长

4-8 weeks

期刊介绍： Crystallography Reports is a journal that publishes original articles short communications, and reviews on various aspects of crystallography: diffraction and scattering of X-rays, electrons, and neutrons, determination of crystal structure of inorganic and organic substances, including proteins and other biological substances; UV-VIS and IR spectroscopy; growth, imperfect structure and physical properties of crystals; thin films, liquid crystals, nanomaterials, partially disordered systems, and the methods of studies.