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



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


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.


Al-Ni-Co, decagonal, quasicrystals


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 April 15, 2024)
Created February 10, 2002, Updated October 12, 2021