Structural, electronic and magnetic properties of liquid, amorphous and quasicrystalline metals

Abstract

Recently, the atomistic simulation of the properties of liquid, glassy, and quasicrystalline metals and alloys has made considerable progress on various levels. Ab-initio density-functional molecular dynamics techniques permit simulations based on the full set of quantum mechanical many-body forces. This allows materials where covalent contributions to the chemical bonding properties are important to be investigated, e.g. liquid transition metals, and the liquid-metal to amorphous semiconductor transition to be studied, e.g. in Si and Ge. Tight-binding techniques enable the calculation of interatomic pair- and many-body forces, and hence the molecular dynamics simulation of liquid and amorphous transition-metal and transition metal-metalloid alloys. Tight-binding techniques can also be used to study the electronic and magnetic structures of these materials, including non-collinear spin-structures. Pseudopotential perturbation theory allows the determination of effective pair forces in s, p-bonded materials. These have found new applications, e.g. in the investigation of quasicrystalline materials. Classical molecular dynamics techniques have now been developed to a point where systems with a size sufficient for the investigation of medium-range order effects can be treated. New results from all these areas are discussed.