Interatomic Potentials For Pun By Chen-Mobius Multiple Lattice Inversion

Using Chen-Mobius multiple lattice inversion technique, the interatomic potentials of PuN are extracted from a set of ab initio total energy curves of rock salt PuN. The reliability of the inversion potential was tested by checking the stability of the transition of PuN from disordered to ordered state. Based on these potentials, the calculated results of PuN in the rock salt phase are well consistent with experimental data and previous reports. The results indicate that the present calculated potentials are effective for studying properties of PuN.