Ab-initio tiling and atomic structure for decagonal ZnMgDy quasicrystal

Details Ab-initio tiling and atomic structure for decagonal ZnMgDy quasicrystal Ab-initio tiling and atomic structure for decagonal ZnMgDy quasicrystal

2011-12-16

arxiv.org/abs/1112.3951v1

Physics

Condensed Matter

Materials Science

Scientific paper

We discover the detailed atomic structure of $d$-MgZnY, a stable decagonal quasicrystal alloy of the layered Frank-Kasper type, and related phases, using the "tiling and decoration" approach. The atoms have invariable sites in the rectangle and triangle tiles of a 10-fold-symmetric planar tiling. To discover the lowest-energy structures, we combine the methods of density functional theory (DFT) total energy calculations, empirical oscillating pair potentials (fitted to DFT), fitting effective Hamiltonians for tilings, and discovering optimum tiling structures using a nonlocal tile-reshuffling algorithm. We find a family of practically stable compounds with varying composition, including the decagonal quasicrystal and the known Mg$_4$Zn$_7$ phase these are more stable than competing icosahedral structures by a small margi

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