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Abstract
Cadmium-based quasicrystals (Cd--Ca and Cd--Yb) were the first binary alloys discovered to form thermodynamically stable quasicrystals. As binary alloys, and with a strong size difference between atomic species, they are ideal systems 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 favourable decorations.
Acknowledgements
This work was supported in part by National Science Foundation grant DMR-0111198. M. M. also acknowledges support from grants no. VEGA-2/5096/25, APVT-51021102, APVT-51052702 and SO-51/03R80603. Ab initio calculations were carried out under EC-funded project HPC-Europa, contract 506079, and at the Pittsburgh Supercomputer Center. We thank Veit Elser for his IQtools program used to create , we thank P. Brommer and F. Gähler for use of their EAM potentials and we thank C.P. Gomez, H. Takakura and E. Zijlstra for useful discussions.