Atomistic modelling of residual stress at UO2 surfaces

J Arayro and G Treglia and F Ribeiro, JOURNAL OF PHYSICS-CONDENSED MATTER, 28, 015006 (2016).

DOI: 10.1088/0953-8984/28/1/015006

Modelling oxide surface behaviour is of both technological and fundamental interest. In particular, in the case of the UO2 system, which is of major importance in the nuclear industry, it is essential to account for the link between microstructure and macroscopic mechanical properties. Indeed micromechanical models at the mesoscale need to be supplied by the energetic and stress data calculated at the nanoscale. In this framework, we present a theoretical study, coupling an analytical model and thermostatistical simulation to investigate the modifications induced by the presence of a surface regarding atomic relaxation and energetic and stress profiles. In particular, we show that the surface effective thickness as well as the stress profile, which are required by micromechanical approaches, are strongly anisotropic.

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