Atomistic simulation of paratellurite α-TeO<sub>2</sub> crystal: II. Anisotropy and microscopic aspects of ion transport

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.