Structure of Quasicrystals via Pair Potentials

Abstract

SummaryQuasicrystal structures are commonly described as a cut through a density distribution in higher-dimensional space. When adopted in a diffraction approach to the structure solution, such a scheme in general only provides information about an averaged density distribution in real space, and fails to account for correlations in the occupancy of some partially occupied sites. An alternative and complementary approach described here combines a tiling-decoration description of the structure, and cohesive energies calculated using realistic pair potentials, in order to propose plausible atomic configurations, compatible with the diffraction data. The approach is illustrated on the example of a large cubic approximant to the icosahedral AlZnMg quasicrystal.