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Molecular Dynamics Studies of Minor Actinide Dioxides

The molecular dynamics (MD) calculation was performed for minor actinide (MA: Np and Am) dioxides in the temperature range from 300 to 2,500K to evaluate the thermophysical properties viz., the lattice parameter, thermal expansion coefficient, compressibility, heat capacity, and thermal conductivity. The Morse-type potential function added to the Busing-Ida type potential was employed for the ionic interactions. The interatomic potential parameters were determined by fitting to the experimental data of the lattice parameter. The usefulness and applicability of the MD method to evaluate the thermophysical properties of minor actinide dioxides were discussed.