Construction of a temperature-dependent interparticle interaction potential for uranium dioxide

The new approach was applied to the construction of the atom interaction potential for molecular dynamics modeling of thermal changes of properties of uranium dioxide. The potential parameters were selected in the form of slowly varying temperature dependences in accordance with Ehrenfest theorems and average potential. This method was able to calculate of the temperature dependences of constant lattice, enthalpy and heat capacities up to 3150K with hi accuracy. These results are confirmed perspective of presented approach.