Molecular Dynamics Computer Simulation of Multicomponent Liquids: From Effective Potentials to Crystallisation from the Melt

Abstract

The molecular dynamics (MD) simulation technique is a powerful tool for the investigation of multicomponent liquids and solids. A realistic description of such systems relies on the quality of the effective potential with which the interactions between the atoms are modeled in a MD simulation. We propose a fitting scheme to derive effective potentials from {it ab initio} simulations. This scheme is used to parameterize a new potential for silica. In a second case study, MD simulations are used to investigate crystallization in an AlNi alloy, elucidating the crystal growth mechanism on an atomistic scale.