Ab-initio tiling and atomic structure for decagonal ZnMgDy quasicrystal

TL;DR

This paper uncovers the atomic structure of a stable decagonal quasicrystal alloy using a combination of tiling, DFT calculations, and empirical potentials, revealing new stable phases and detailed atomic arrangements.

Contribution

It introduces a novel approach combining tiling decoration, DFT, and empirical potentials to determine the atomic structure of decagonal quasicrystals and related phases.

Findings

Identified stable atomic arrangements in decagonal ZnMgDy quasicrystal.

Discovered a family of stable compounds with varying compositions.

Demonstrated the effectiveness of tiling and decoration methods combined with computational techniques.

Abstract

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