Atomistic simulation of paratellurite α-TeO<sub>2</sub> crystal. III. Anisotropy of ion transport under externally applied electric fields

The features of ion transfer in α-TeO2 paratellurite crystals under conditions of an external constant electric field have been studied by the method of molecular dynamics. It is shown that the anisotropy of ion transport is more pronounced when the E field is applied along the c axis: at E = 350 kV/mm, diffusion increases by about 2 times for crystals with oxygen vacancies and 3 times for samples with additional interstitial oxygen atoms.

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Publication Details

Journal
Кристаллография / Crystallography Reports
Published
2025-01-01
DOI
https://doi.org/10.7868/s3034551025010093
Primary Topic
Solid-state spectroscopy and crystallography
Type
article
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article

Atomistic simulation of paratellurite α-TeO<sub>2</sub> crystal. III. Anisotropy of ion transport under externally applied electric fields

А. K. Ivanov-Schitz
Кристаллография / Crystallography Reports
Solid-state spectroscopy and crystallography
article

Atomistic simulation of paratellurite α-TeO<sub>2</sub> crystal. III. Anisotropy of ion transport under externally applied electric fields

А. K. Ivanov-Schitz
article en

Abstract

The features of ion transfer in α-TeO2 paratellurite crystals under conditions of an external constant electric field have been studied by the method of molecular dynamics. It is shown that the anisotropy of ion transport is more pronounced when the E field is applied along the c axis: at E = 350 kV/mm, diffusion increases by about 2 times for crystals with oxygen vacancies and 3 times for samples with additional interstitial oxygen atoms.

Кристаллография / Crystallography ReportsVol. 70(1)
Openalex Percentile: Top 81%
Solid-state spectroscopy and crystallography
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Atomistic simulation of paratellurite α-TeO<sub>2</sub> crystal. III. Anisotropy of ion transport under externally applied electric fields — А. K. Ivanov-Schitz · Кристаллография / Crystallography Reports (2025) | TGRS Research Map | TGRS