Atomistic simulation of paratellurite α-TeO2 crystal: II. Anisotropy and microscopic aspects of ion transport

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Abstract

The molecular dynamics method was used to study the peculiarities of ion transport in α-TeO2 paratellurite crystals. It has been shown that in α-TeO2, ion transport caused by oxygen transfer is anisotropic. The highest values of diffusion coefficients are observed along the c-axis and amount to DO~ 1×10–7 cm2/s at temperatures near the melting point. It has been shown that oxygen ions jump over distances of 1.5–2.5 Å via a vacancy or interstitial mechanism.

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About the authors

А. K. Ivanov-Schitz

Shubnikov Institute of Crystallography of Kurchatov Complex of Crystallography and Photonics of NRC “Kurchatov Institute”

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Email: alexey.k.ivanov@gmail.com
Russian Federation, Moscow

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2. Fig. 1. Temperature dependences of the oxygen diffusion coefficients DO in crystals containing 15 oxygen vacancies (a) and 10 interstitial oxygen ions (b): total diffusion coefficient (1), DO along the axes a (2), b (3) and c (4), respectively. The numbers near the straight lines are the diffusion activation energies.

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3. Fig. 2. Possible transport routes of oxygen anions. Large spheres are oxygen in crystallographic positions, small grey and black spheres are possible intermediate positions of oxygen for “channels” of two types. Arrows show possible trajectories of oxygen movement in the direction of the c axis (a) and in the directions of the axes a, b (b).

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4. Fig. 3. Calculated trajectories of oxygen anions in a TeO2 crystal with 15 oxygen vacancies.

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5. Fig. 4. Calculated trajectories of oxygen anions in a TeO2 crystal with 10 interstitial oxygen atoms.

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6. Fig. 5. Three adjacent uncorrelated jumps of oxygen anions.

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