Cation interstitial diffusion in lead telluride and cadmium telluride studied by means of neural network potential
Marcin Mińkowski1, Kerstin Hummer1, Christoph Dellago1,2
1Faculty of Physics, University of Vienna, Boltzmanngasse 5, 1090 Vienna, Austria.
Abstract:
Using a recently developed approach to represent ab initio based force fields by a neural network potential, we perform molecular dynamics simulations of lead telluride and cadmium telluride crystals. In particular, we study the diffusion of a single cation interstitial in these two systems. Our simulations indicate that the interstitials migrate via two distinct mechanisms: through hops between interstitial sites and through exchanges with lattice atoms. We extract activation energies for both of these mechanisms and show how the temperature dependence of the total diffusion coefficient deviates from Arrhenius behaviour. The accuracy of the neural network approach is estimated by comparing the results for three different independently trained potentials.
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