Jumps in icosahedral quasicrystals

Abstract

Atomic jumps in icosahedral (AlCu)Li quasicrystals and related structures have been studied by molecular dynamics simulations. In quasicrystalline structures jumps exists with jump vectors much shorter than an average nearest neighbor distance. This is a consequence of the phasonic degree of freedom. The jumps therefore are called flips and the sites connected by the jump vector are denoted alternative positions. We find that the atoms in the quasicrystal structures studied here do not flip to alternative positions as proposed and observed in decagonal or dodecagonal quasicrystals but jump to sites which are at least an ordinary interatomic distance apart. Furthermore we observe two diffusion regimes: below about 55% of the melting temperature only small (AlCu) atoms carry out ring processes whereas at higher temperatures both kinds of atoms contribute to long-range diffusion.