The predicted shapes of voids and Xe bubbles in UO2

Morphology is a fundamental attribute when investigating voids and bubbles in UO2. This study uses molecular dynamics and Monte Carlo simulations to predict the lowest energy shapes for voids and bubbles in UO2. The energies of the {100},{110} and {111} surfaces have been calculated and used to pred...

Full description

Saved in:
Bibliographic Details
Published in:Journal of nuclear materials 2021-01, Vol.543, p.1, Article 152622
Main Authors: Galvin, C.O.T., Rushton, M.J.D., Cooper, M.W.D., Andersson, D.A., Burr, P.A., Grimes, R.W.
Format: Article
Language:English
Subjects:
Bubbles
Energy
Molecular dynamics
Morphology
Uranium dioxide
Voids
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:Morphology is a fundamental attribute when investigating voids and bubbles in UO2. This study uses molecular dynamics and Monte Carlo simulations to predict the lowest energy shapes for voids and bubbles in UO2. The energies of the {100},{110} and {111} surfaces have been calculated and used to predict the equilibrium void shape from Wulff construction. This equilibrium shape is compared to low energy faceted voids exhibiting different relative proportions of each family of terminating surfaces. It is found that the equilibrium Wulff shape does not represent the lowest energy morphology for nm void sizes at temperatures between 300 K and 1200 K. Furthermore, the lowest energy faceted voids are slightly more energetically favourable than spherical voids, and as Xe is added, and bubble pressure increases, the faceted morphology becomes even more favourable than the spherical shape.
ISSN:0022-3115
1873-4820
DOI:10.1016/j.jnucmat.2020.152622