2011/12/16 by M. Mihalkovic, M. Mihalkovič, C. L. Henley +8
Materials Science · Physics and Astronomy · #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Quasicrystal Structures and Properties #cond-mat.mtrl-sci
paper · pdf · doi:10.48550/arxiv.1112.3951
arxiv created 2011/12/16 · openalex publication_date 2011/12/16 · arxiv updated 2011/12/19 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
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 Mg4Zn7 phase these are more stable than competing icosahedral structures by a small margi