副卫星α-TeO2晶体的原子模拟。离子输运的各向异性和微观方面

IF 0.6 4区材料科学 Q4 CRYSTALLOGRAPHY

Crystallography Reports Pub Date : 2025-05-05 DOI:10.1134/S1063774524601850

A. K. Ivanov-Schitz

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引用次数: 0

摘要

用分子动力学方法研究了α-TeO2副卫星石晶体中离子输运的具体特征。结果表明，α-TeO2中的离子输运是由氧输运引起的各向异性输运。在接近熔点的温度下，扩散系数的最大值沿轴为DО ~ 1 × 10-7 cm2/s。结果表明，氧离子通过空位或间隙机制跳过1.5-2.5 Å的距离。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Atomistic Simulation of Paratellurite α-TeO2 Crystal. II: Anisotropy and Microscopic Aspects of Ion Transport

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Atomistic Simulation of Paratellurite α-TeO2 Crystal. II: Anisotropy and Microscopic Aspects of Ion Transport

The specific features of the ion transport in α-TeO₂ paratellurite crystals have been studied by the molecular dynamics method. It is shown that the ion transport in α-TeO₂, which is caused by oxygen transport, is anisotropic. The highest values of the diffusion coefficients are observed along the с axis: D_О ~ 1 × 10^–7 cm²/s at temperatures close to the melting point. It is shown that oxygen ions jump over distances of 1.5–2.5 Å via a vacancy or interstitial mechanism.

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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.