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Abstract <p>The specific features of the ion transport in α-TeO<sub>2</sub> paratellurite crystals have been studied by the molecular dynamics method. It is shown that the ion transport in α-TeO<sub>2</sub>, which is caused by oxygen transport, is anisotropic. The highest values of the diffusion coefficients are observed along the <i>с</i> axis: <i>D</i><sub>О</sub>&#xa0;~ 1 × 10<sup>–7</sup> cm<sup>2</sup>/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.</p>

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

  • 期刊论文

  • 发表日期：

    2025年2月1日

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  • A. K. Ivanov-Schitz

摘要

Abstract

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: DО ~ 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.