The chemical thermodynamics of nuclear materials. VII. the high-temperature enthalpy of plutonium dioxide

Evaluation of thermal properties of PuO2 and α-Pu2O3 by atomic simulation

“…The distinction between the obtained C p with Eq. (8) and the experimental data reported by Oetting [21] for PuO 2 is acceptable in the simulated temperature range, nevertheless simulated C p is not in good agreement with the experimental data in Ref. [24].…”

“…Fig. 4 shows the heat capacities calculated by simulations and from the experiments [21,24] for PuO 2 and a-Pu 2 O 3 in the range of 200-1600 K. There is a large difference between MS simulative value (C p , MS) and the experimental data (C p , Exp.) in Fig.…”

“…(7), diamonds: calculated C p with Eq. (9), line: experimental C p of PuO 2 [21], squares: experimental C p of PuO 2 [24], crossover: calculated the dilation term. expansion coefficient of PuO 2 and a-Pu 2 O 3 is (8.3-8.5) Â 10 À6 K À1 and (5.3-6.7) Â 10 À6 K À1 in the range of 298-1500 K. Entropy, thermal capacity and enthalpy were calculated as a function of the temperature for the two structures.…”

“…The entropies calculated by MS simulations and from the experiment [21] are shown in Fig. 3 for PuO 2 and a-Pu 2 O 3 respectively.…”

“…Dots: calculated results of a-Pu 2 O 3 , triangles: calculated results of PuO 2 , squares: experimental values of PuO 2[21].…”