Total-energy-based prediction of a quasicrystal structure

Details Total-energy-based prediction of a quasicrystal structure Total-energy-based prediction of a quasicrystal structure

2001-02-05

arxiv.org/abs/cond-mat/0102085v3

Physics

Condensed Matter

9 pages, 3 figures

Scientific paper

10.1103/PhysRevB.65.104205

Quasicrystals are metal alloys whose noncrystallographic symmetry and lack of structural periodicity challenge methods of experimental structure determination. Here we employ quantum-based total-energy calculations to predict the structure of a decagonal quasicrystal from first principles considerations. We employ Monte Carlo simulations, 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. The resulting structure obeys a nearly deterministic decoration of tiles on a hierarchy of length scales related by powers of $\tau$, the golden mean.

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