Molecular Dynamics Simulation of Xenon Diffusion in UO2 Nanocrystals

DOI

10.2991/aime-17.2017.86How to use a DOI?

Keywords

uranium dioxide; radiogenic xenon; diffusion; molecular dynamics; interaction potentials

Abstract

Diffusion of individual xenon atoms in the bulk of UO2 nanocrystals with free surface is studied using the molecular dynamics approach. Two sets of the pair potentials of interaction of the Xe atom with uranium and oxygen ions are considered. For both sets, interstitial migration is observed, as well as the atom trapping in the uranium sites. However, the quantitative characteristics of these processes are found to be very different. The coefficients of Xe interstitial migration are obtained in the temperature range from 2400ÿK up to the melting point of the model crystals. The corresponding activation energies have the values of 2.5 eV and 2.2 eV depending on the interaction potentials. The results of the simulation are compared with the experimental data.

Copyright

© 2017, the Authors. Published by Atlantis Press.

Open Access

This is an open access article distributed under the CC BY-NC license (http://creativecommons.org/licenses/by-nc/4.0/).

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TY  - CONF
AU  - N.V. Kichigina
AU  - K.A. Nekrasov
AU  - A.Ya. Kupryazhkin
AU  - S.K. Gupta
PY  - 2017/07
DA  - 2017/07
TI  - Molecular Dynamics Simulation of Xenon Diffusion in UO2 Nanocrystals
BT  - Proceedings of the International Conference "Actual Issues of Mechanical Engineering" 2017 (AIME 2017)
PB  - Atlantis Press
SP  - 531
EP  - 536
SN  - 2352-5401
UR  - https://doi.org/10.2991/aime-17.2017.86
DO  - 10.2991/aime-17.2017.86
ID  - Kichigina2017/07
ER  -