Total-energy-based prediction of a quasicrystal structure
- 1 March 2002
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 65 (10), 104205
- https://doi.org/10.1103/physrevb.65.104205
Abstract
Quasicrystals are metal alloys whose noncrystallographic symmetries challenge traditional methods of structure determination. We employ quantum-based total-energy calculations to predict the structure of a decagonal quasicrystal from first-principles considerations. Our Monte Carlo simulations take as input the knowledge that a decagonal phase occurs in Al-Ni-Co near a given composition and use a limited amount of experimental structural data. The resulting structure obeys a nearly deterministic decoration of tiles on a hierarchy of length scales related by powers of τ, the golden mean.Keywords
Other Versions
This publication has 20 references indexed in Scilit:
- The structure of a decagonal Al72Ni20Co8quasicrystalActa Crystallographica Section A Foundations of Crystallography, 2001
- Atomic and electronic structure of decagonal Al-Ni-Co alloys and approximant phasesPhysical Review B, 2000
- Quasi-Unit-Cell Model for an Al-Ni-Co Ideal Quasicrystal based on Clusters with Broken Tenfold SymmetryPhysical Review Letters, 2000
- Direct Imaging of Local Chemical Disorder and Columnar Vacancies in Ideal Decagonal Al-Ni-Co QuasicrystalsPhysical Review Letters, 1998
- Experimental verification of the quasi-unit-cell model of quasicrystal structureNature, 1998
- The existence regions of structural modifications in decagonal Al-Co-NiPhilosophical Magazine Letters, 1998
- Five-Dimensional Superstructure Model of Decagonal Al-Ni-Co QuasicrystalsPhysical Review Letters, 1997
- Structural variation and phase transformations of decagonal quasicrystals in the Al-Ni-Co systemPhilosophical Magazine Letters, 1996
- Highly perfect decagonal Al-Co-Ni quasicrystalsPhilosophical Magazine Letters, 1996
- The structure of decagonal Al70Ni15Co15Acta crystallographica Section B, Structural science, crystal engineering and materials, 1993