PUBLICATION: M. Mihalkovic and M. Widom, "Canonical cell model of Cadmium-based icosahedral quasicrystals", Phil. Mag. 86 (2006) p. 519-27 (reprint)
ABSTRACT: Cadmium-based quasicrystals (Cd-Ca and Cd-Yb) were the first binary alloys discovered to form thermodynamically stable quasicrystals. As a binary alloy, and with a strong size difference between atomic species, they are ideal system for structural and thermodynamic analysis. Observed quasicrystal approximants with crystallographically determined structures can be interpreted as decorations of Henley's canonical cells. We use first-principles total energy calculations to resolve details of the most favorable decorations.