Invited
Ab INITIO CALCULATION OF STATIC AND DYNAMIC PROPERTIES OF LIQUID URANIUM DIOXIDE

Containerless levitation techniques allowed in 2014 for the first time a succesful measurement of the structure of liquid (and solid) uranium dioxide using x-ray diffraction [1]. In order to gain further insight, classical molecular dynamics simulations were then performed using an effective pair potential that recovers the experimentally measured static structure factor [1,2]. This led to important conclusions
about the structural differences between the solid and the liquid.
Pair potentials might however be insufficient to describe properly higher order correlations (as the bond angle distribution) or dynamic properties (diffusion coefficients, viscosity, sound velocity, dispersion relations, etc.).

In this talk we show results of ab initio simulations of liquid uranium dioxide, where interactions are evaluated with high accuracy.
The simulations are shown to recover the experimental structure factor, and also allow a precise determination of other structural and dynamic properties, which are presented here. We also discuss the similarities and differences between our results and the previous classical simulations.

[1] L. B. Skinner et al, Science 346, 984 (2014)
[2] C. J. Benmore et al, J. Phys.: Condens. Matter 28, 015012 (2016)

Acknowledgements: Spanish MICINN (FIS2014-59279-P)