Work

Computer simulation of defect clusters in UO2 and their dependence on composition

Year: 2014

Type: article

Abstract: It is recognised that point defects play a key role in the behaviour and properties of many technologically significant oxides. What is less well understood is how these defects cluster together and, crucially, the extent to which the clusters change with composition. We chose to investigate this phenomenon by considering UO2, a nuclear fuel material for which there is contradictory data in the literature concerning defect clustering as a function of oxygen content. Early studies of fluorite UO2+x proposed a model based on 2:2:2 Willis clusters whilst more recent research suggests cuboctahedral or split quad-interstitial defect clustering. Here we use the PBE + U functional to simulate defective UO2+x and find for 0.125 < x < 0.25, chains of edge-sharing 2:2:2 Willis clusters to be most stable. Below x = 0.125 these chains destabilise, transforming in to split di-interstitial clusters, demonstrating that the type of oxygen cluster present is dependent on local environment and stoichiometry.

Source: Journal of Nuclear Materials

DOI: 10.1016/j.jnucmat.2014.10.001

Authors: N.A. Brincat, M. Molinari, S.C. Parker, G.C. Allen, M.T. Storr

Institutions: University of Bath, University of Bristol, AWE Nuclear Security Technologies

Language: English

Topic: Nuclear Materials and Properties

Subfield: Materials Chemistry

Field: Materials Science

Domain: Physical Sciences

Open Access status: hybrid

Estimated APC paid: $2,600

Funders: University of Bath, Engineering and Physical Sciences Research Council