The generalized embedded atom model of interatomic interaction and its application to α-Pu

Abstract The generalized embedded-atom model (GEAM) for interatomic interaction in metals with complex electronic and crystal structure has been developed as a modification of the angular dependence term of well-known MEAM potential. Here we present an analytical form of the new interatomic potential, including partial forces ready to be implemented into MD computer code. The new model has been applied to low-temperature monoclinic α-phase of plutonium. In rather long MD simulations with flexible unit cell geometry it has been shown that monoclinic lattice proved to be mechanically stable in temperature range 0–300 K and at zero stress tensor. Results of MD simulations obtained with the new model at finite temperatures were compared with experimental and ab initio data on the properties of the material.