Co-rich decagonal Al-Co-Ni: predicting structure, orientational order, and puckering

Details Co-rich decagonal Al-Co-Ni: predicting structure, orientational order, and puckering Co-rich decagonal Al-Co-Ni: predicting structure, orientational order, and puckering

2005-12-10

arxiv.org/abs/cond-mat/0512223v1

Physics

Condensed Matter

Materials Science

IOP LaTex; 7 pp, 2 figures. In press, Phil. Mag. A (Proc. Intl. Conf. on Quasicrystals 9, Ames Iowa, May 2005)

Scientific paper

10.1080/14786430500263405

We apply systematic methods previously used by Mihalkovic et al. to predict the structure of the `basic' Co-rich modification of the decagonal Al70 Co20 Ni10 layered quasicrystal, based on known lattice constants and previously calculated pair potentials. The modelling is based on Penrose tile decoration and uses Monte Carlo annealing to discover the dominant motifs, which are converted into rules for another level of description. The result is a network of edge-sharing large decagons on a binary tiling of edge 10.5 A. A detailed analysis is given of the instability of a four-layer structure towards $c$-doubling and puckering of the atoms out of the layers, which is applied to explain the (pentagonal) orientational order.

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