Energy-based Structure Prediction for d(Al70Co20Ni10)

TL;DR

This paper presents an energy minimization approach combined with Monte Carlo and molecular dynamics simulations to predict the structure of the decagonal quasicrystal d(AlCoNi), revealing characteristic five-fold symmetric clusters.

Contribution

The study introduces a novel energy-based method integrating multiple simulation techniques to accurately predict quasicrystal structures.

Findings

Identification of five-fold symmetric decagons 12.8 Å in diameter.

Discovery of smaller pseudo-five-fold symmetric clusters filling the structure.

Comparison with experimental approximant structure model.

Abstract

We use energy minimization principles to predict the structure of a decagonal quasicrystal - d(AlCoNi) - in the Cobalt-rich phase. Monte Carlo methods are then used to explore configurations while relaxation and molecular dynamics are used to obtain a more realistic structure once a low energy configuration has been found. We find five-fold symmetric decagons 12.8 A in diameter as the characteristic formation of this composition, along with smaller pseudo-five-fold symmetric clusters filling the spaces between the decagons. We use our method to make comparisons with a recent experimental approximant structure model from Sugiyama et al (2002).