Atomistic Simulation of Paratellurite α-TeO2 Crystal: I. Defects and Ionic Transport

IF 0.6 4区材料科学 Q4 CRYSTALLOGRAPHY

Crystallography Reports Pub Date : 2025-02-16 DOI:10.1134/S1063774524601849

A. K. Ivanov-Schitz

引用次数: 0

Abstract

The structure and defects of α-TeO₂ paratellurite crystals have been studied using computer modeling. It has been shown that the preferred point defects in α-TeO₂ are oxygen vacancies and interstitial oxygen ions. Oxygen vacancies can either be isolated or form complex clusters. It is energetically most favorable for interstitial oxygen ions to be located in channels that penetrate the paratellurite structure along the c axis. The origin of possible oxygen-ion transport in α-TeO₂ is discussed.

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副卫星α-TeO2晶体的原子模拟：I.缺陷与离子输运

利用计算机模拟研究了α-TeO2副卫星石晶体的结构和缺陷。结果表明，α-TeO2的优先缺陷点是氧空位和间隙氧离子。氧空位可以是孤立的，也可以形成复杂的团簇。在能量上，间隙氧离子位于沿c轴穿透卫星旁结构的通道中是最有利的。讨论了α-TeO2中可能的氧离子输运的来源。

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.