Total-Energy-Based Structure Prediction for Decagonal Al-Ni-Co

Published

February 11, 2002

Author(s)

M Mihalkovic, I Al-Lehyani, Eric J. Cockayne, C L. Henley, N Moghadam, J A. Moriarty, Yijun Wang, M Widom

Abstract

Quasicrystals are metal alloys whose noncrystallographic symmetry and lack of structural periodicity challenge methods of both experimental structure determination and theoretical structural prediction. Here we employ total energy calculations and Monte Carlo simulation to predict the structure of a decagonal quasicrystal from nearly first principles. Taking as input the knowledge that a decagonal phase occurs in Al-Ni-Co near a given composition, and using a few features of the experimental Patterson function, we deduce the structure by stochastic annealing of a quasi-lattice gas. The resulting structure obeys a nearly deterministic decoration of tiles on a hierarchy of length scales related by powers of τ, the golden mean.

Citation

Nature

Volume

65

Pub Type

Journals

Keywords

Al-Ni-Co, decagonal, quasicrystals

Citation

Mihalkovic, M. , Al-Lehyani, I. , Cockayne, E. , Henley, C. , Moghadam, N. , Moriarty, J. , Wang, Y. and Widom, M. (2002), Total-Energy-Based Structure Prediction for Decagonal Al-Ni-Co, Nature (Accessed October 2, 2025)