Cation interstitial diffusion in lead telluride and cadmium telluride studied by means of neural network potential based molecular dynamics simulations

Author(s)
Marcin Minkowski, Kerstin Hummer, Christoph Dellago
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.

Organisation(s)
Computational and Soft Matter Physics, Computational Materials Physics, Research Platform Accelerating Photoreaction Discovery
Journal
Journal of Physics: Condensed Matter
Volume
33
No. of pages
11
ISSN
0953-8984
DOI
https://doi.org/10.1088/1361-648X/abb740
Publication date
01-2021
Peer reviewed
Yes
Austrian Fields of Science 2012
103015 Condensed matter
Keywords
Portal url
https://ucris.univie.ac.at/portal/en/publications/cation-interstitial-diffusion-in-lead-telluride-and-cadmium-telluride-studied-by-means-of-neural-network-potential-based-molecular-dynamics-simulations(7257c3c8-6b9b-4193-96c1-085e8a13713f).html