Structural details of decagonal AlNiCo studied by molecular dynamics

Abstract

The structure of the decagonal quasicrystalline phase of AlNiCo is studied by molecular (MD) dynamics simulations. An initial structure model, based on X-ray data obtained by Steurer et al., is equilibrated in MD runs with suitable two-body potentials. We investigate whether the decagonal layers are flat and where the short Al-Al distances found in the X-ray data originate. Some atoms move to positions in between the decagonal layers to form icosahedral clusters. The formation of split-positions is observed which explains the short Al-Al separations observed in experiment.