CONDENSED MATTER PHYSICS

Computer simulation of plutonium dioxide crystallisation from fusion

G. K. Kostarev, K. A. Nekrasov, S. S. Pitskhelaury

Ural Federal University named after the first President of Russia B. N. Yeltsin

Abstract: Molecular dynamics simulation of the crystallisation of nanoscale molten PuO2 droplets isolated in a vacuum was performed. It was shown that the crystallisation process began at the surface. Once formed, the crystalline phase spread into the volume in a time of about 0.2 ns. At a given temperature, an increase in the size of the model system led to a decrease in the average time from the start of the computational experiment to the onset of crystallisation. The time to the onset of crystallisation was a random variable, and crystallisation could be regarded as a thermally activated process. Theoretical estimates of the low-temperature limit of the existence of metastable PuO2 liquid droplets were obtained using a surface liquid model.

Keywords: molecular dynamics, plutonium dioxide, crystallisation, nanocrystals.

Received: 31.08.2025
Revised: 24.10.2025
Accepted: 31.08.2025

DOI: 10.60797/IRJ.2025.160s.42