Ab Initio Molecular Dynamics Simulation of the Superionic State in Pb0.78Sr0.19K0.03F1.97 Solid Solution: Behavioral Features of the Fluorine Ion Sublattice
A. V. Petrov, Q. Ji, I. V. Murin, A. K. Ivanov-Schitz
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引用次数: 0
Abstract
The structural and transport features of the behavior of the fluorine ion sublattice of Pb0.78Sr0.19K0.03F1.97 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.
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.
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