Atomistic Simulation of Paratellurite α-TeO2 Crystal. III: Anisotropy of Ion Transport under External DC Electrical Field

IF 0.6 4区材料科学 Q4 CRYSTALLOGRAPHY

Crystallography Reports Pub Date : 2025-05-05 DOI:10.1134/S1063774524602661

A. K. Ivanov-Schitz

引用次数: 0

Abstract

The specific features of the ion transport in paratellurite α-TeO₂ crystals under an external dc electric field have been investigated by the molecular dynamics method. It is shown that the ion transport anisotropy is more pronounced when the field E is directed along the c axis: at E = 350 kV/mm the diffusion is enhanced by a factor of about 2 in crystals with oxygen vacancies and by a factor of 3 in samples with additional oxygen interstitials.

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副卫星α-TeO2晶体的原子模拟。三：外加直流电场作用下离子输运的各向异性

本文用分子动力学方法研究了α-TeO2晶体在外加直流电场作用下离子在卫星旁石中输运的具体特征。结果表明，当电场E沿c轴方向时，离子输运各向异性更加明显：在E = 350 kV/mm时，有氧空位的晶体的扩散增强了约2倍，有额外氧间隙的样品的扩散增强了约3倍。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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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.