A numerical study of energy transfer mechanisms in materials following irradiation by swift heavy ions

Abstract

Swift heavy ions interact with electrons in materials and this may yield permanent atomic displacements; the energy transfer mechanisms that bring electronic excitations into atomic motion are not fully understood, and are generally discussed in terms of two theories, viz. Coulomb explosion and heat exchange between excited electrons and atoms, which is limited by electron-phonon coupling. We address this problem for a “generic” material using a semi-classical numerical approach where the dynamics of the evolving electron density is calculated by using molecular dynamics simulations applied to pseudo-electrons. The forces exerted on the nuclei are then used to calculated the trajectories of the nuclei. From the temporal evolution of the atomic kinetic energy, we find that the energy transfer between the electrons and the nuclei can be divided in two parts. First, a Coulomb heating starts the motion of the atoms by giving them a radial speed; this process differs from Coulomb explosion because the atoms are not displaced over interatomic distances. Second, a thermal energy transfer, as described in linear transport theory, takes place. Our study thus confirms the domination of thermal energy exchange mechanisms over Coulomb explosion models.