Calculation of Phase Transitions of Uranium Dioxide Using Structure Factor in Molecular Dynamics

摘要

We calculate phase transitions of uranium dioxide using structure factor in molecular dynamics. Our method is based on analysis of the rate of the structure factor change with the temperature. The temperatures of melting and transition to the superionic state for the uranium dioxide obtained by this method are 3100K and 2600K, respectively. Theses temperatures much better conform to the experimental values of 3120K and 2670K than in the radial distribution function analysis method. Other methods give the melting temperatures substantially higher (3435-3600K) than the experimental value.