Equilibrium structure of decagonal AlNiCo

TL;DR

This study uses advanced Monte Carlo simulations to analyze the atomic structure of high-temperature decagonal AlNiCo quasicrystals, revealing detailed symmetry and occupancy patterns without model bias.

Contribution

It introduces a quasilattice gas Monte Carlo method with an over-dense site list to explore quasicrystal structures in an unbiased manner.

Findings

Identification of 5-fold symmetric components in atomic surface occupancy

Detailed occupancy patterns in physical and perpendicular space

Demonstration of a flexible simulation approach for quasicrystal analysis

Abstract

We investigate the high temperature decagonal quasicrystalline phase of Al$_{72}$Ni$_{20}$Co$_8$ using a quasilattice gas Monte-Carlo simulation. To avoid biasing towards a specific model we use an over-dense site list with a large fraction of free sites, permitting the simulation to explore an extended region of perpendicular space. Representing the atomic surface occupancy in a basis of harmonic functions directly reveals the 5-fold symmetric component of our data. Occupancy is examined in physical and perpendicular space.