Empirical molecular dynamics for nanostructure characterization

Kurt Scheerschmidt

Max Planck Institute of Microstructure Physics

Molecular dynamics simulations (MD) using empirical potentials have been performed to describe reordering at bonded interfaces and the relaxation of nanostructures. MD is the only practical method to investigate atomic processes with macroscopic relevance, but it needs suitably fitted and physically motivated semi-empirical many-body potentials. Besides the well known Tersoff and MEAM potentials analytic bond order potentials can be applied using higher moments of the electron density in tight-binding representation and fitted with DFT-LDA data.