Modeling thermal properties of plutonium mononitride

•The interatomic potentials of PuN are fitted by the lattice inverse.•The interionic potentials were derived from the first-principle energy results without any experimental data.•The calculated results of PuN are in good agreement with the experimental data. The thermal properties of plutonium mononitride (PuN) were investigated by molecular dynamics method. The interatomic potentials of PuN were fitted by using Chen–Möbius multiple lattice inversion technique. Based on these interatomic potentials, the lattice constant, bulk modulus, compressibility, cohesive energy and heat capacity of PuN were obtained and the results are well consistent with experimental data and previous reports. It indicates that the potentials we build in this study are effective for studying thermal properties of PuN.