Molecular dynamics studies of actinide nitrides

Molecular dynamics (MD) calculations were performed for the actinide nitrides (ThN, UN, NpN, and PuN) in the temperature range 300–2800 K in order to evaluate the following physical properties; the lattice parameter, thermal expansion coefficient, compressibility, and heat capacity. A Morse-type potential function was added to the Busing–Ida type potential to describe the ionic interactions. The interatomic potential parameters were determined by fitting to the experimental lattice parameters. The usefulness and applicability of the MD method to evaluate physical properties of actinide nitrides were established.