Investigation of melting at the uranium γ phase by quantum and classical molecular dynamics methods

Resumo

Melting at the high-temperature uranium γ phase at pressures up to 0.8 TPa and temperatures up to 2 × 10⁴ K is studied using quantum and classical molecular dynamics methods. The position of the equilibrium melting curve is estimated based on quantum calculations according to the Lindemann criterion. An interatomic-interaction potential is developed for classical molecular dynamics simulation of the properties of uranium in the γ phase and liquid state. The melting curve is calculated using the modified Z method. The curve is in agreement with the known experimental data at pressures below 0.1 TPa and the found estimate. The calculated melting curve is also compared with the Simon–Glatzel equation theoretical model.