Modeling thermal properties of plutonium mononitride

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.