The combination of the classical dynamics simulation of a hot copper surface with the low-energy helium scattering simulated in the binary collision approximation

Abstract

Abstract Since low energy ion scattering involves collision sequences with neighbouring atoms, it is sensitive to the surface properties. The present work emphasizes the relation between ion scattering and surface dynamics on an atomic scale. A hot surface is simulated by isothermal classical dynamics with a N-body potential known to reproduce the bulk elastic properties of copper at 0 K, as well as the full bulk phonon dispersion relations within the experimental error. Instantaneous surface configurations are then used to simulate the ion scattering with the MARLOWE program. The structure factor, the radial correlation function, the density function and the root mean square thermal vibration amplitudes, all characterizing the global order of a crystal, are defined locally and their temperature dependence is discussed in relation to properties of ion scattering, with particular emphasis on shadowing and blocking.