Computer simulation of point defects in plutonium using MEAM potentials

Abstract

The zero-pressure formation energies of interstitials, vacancies and vacancies clusters have been calculated in face-centered-cubic plutonium using two versions of modified embedded atom potentials. Activation energies of interstitials and single vacancies have also been evaluated. Results for formation and migration energies are very sensitive to the analytical expression of the potential. Energy values are discussed in the context of plutonium self-irradiation simulations. Results give an explanation for defect microstructures composition and stability in thermalized displacements cascades.