Molecular Dynamics study of the mixed oxide fuel thermal conductivity

Abstract

There is still no clear understanding of the plutonium content influence on the thermal conductivity behaviour of the (U,Pu) O2 MOX fuels. In this work Classical Molecular Dynamics (MD) was used to investigate the (U,Pu) O2 thermal conductivity in the whole concentration range and in the temperature range from 400K to 1600K. The Green–Kubo approach was used for the thermal conductivity calculation and an algorithm was proposed to improve the accuracy of the calculation. The obtained results are in good agreement with the literature experimental data and results of modelling of other authors. On the basis of the obtained results we give recommendations for the MOX thermal conductivity evaluation in the concentration range from pure UO2 up to pure PuO2.