Structural model for octagonal quasicrystals derived from octagonal symmetry elements arising in β-Mn crystallization of a simple monatomic liquid
(2009) In Physical Review B - Condensed Matter and Materials Physics 79(14).- Abstract
While performing molecular-dynamics simulations of a simple monatomic liquid, we observed the crystallization of a material displaying octagonal symmetry in its simulated diffraction pattern. Inspection of the atomic arrangements in the crystallization product reveals large grains of the β-Mn structure aligned along a common fourfold axis, with 45° rotations between neighboring grains. These 45° rotations can be traced to the intercession of a second crystalline structure fused epitaxially to the β-Mn domain surfaces, whose primitive cell has lattice parameters a=b=c= aβ-Mn, α=β=90°, and γ=45°. This secondary phase adopts a structure which appears to have no known counterpart in the experimental literature, but can be simply derived... (More)
While performing molecular-dynamics simulations of a simple monatomic liquid, we observed the crystallization of a material displaying octagonal symmetry in its simulated diffraction pattern. Inspection of the atomic arrangements in the crystallization product reveals large grains of the β-Mn structure aligned along a common fourfold axis, with 45° rotations between neighboring grains. These 45° rotations can be traced to the intercession of a second crystalline structure fused epitaxially to the β-Mn domain surfaces, whose primitive cell has lattice parameters a=b=c= aβ-Mn, α=β=90°, and γ=45°. This secondary phase adopts a structure which appears to have no known counterpart in the experimental literature, but can be simply derived from the Cr3 Si and Al3 Zr4 structure types. We used these observations as the basis for an atomistic structural model for octagonal quasicrystals, in which the β-Mn and the secondary phase structure unit cells serve as square and rhombic tiles (in projection), respectively. Its diffraction pattern down the octagonal axis resembles those experimentally measured. The model is unique in being consistent with high-resolution electron microscopy images showing square and rhombic units with edge-lengths equal to that of the β-Mn unit cell. Energy minimization of this configuration, using the same pair potential as above, results in an alternative octagonal quasiperiodic structure with the same tiling but a different atomic decoration and diffraction pattern.
(Less)
- author
- Elenius, Måns ; Zetterling, Fredrik H.M. ; Dzugutov, Mikhail ; Fredrickson, Daniel C. and Lidin, Sven LU
- publishing date
- 2009-04-01
- type
- Contribution to journal
- publication status
- published
- in
- Physical Review B - Condensed Matter and Materials Physics
- volume
- 79
- issue
- 14
- article number
- 144201
- publisher
- American Physical Society
- external identifiers
-
- scopus:65549130873
- ISSN
- 1098-0121
- DOI
- 10.1103/PhysRevB.79.144201
- language
- English
- LU publication?
- no
- id
- 6abc5ba5-692d-41bf-88ef-8f2f920f688e
- date added to LUP
- 2019-04-08 15:06:38
- date last changed
- 2022-01-31 18:46:45
@article{6abc5ba5-692d-41bf-88ef-8f2f920f688e,
abstract = {{<p>While performing molecular-dynamics simulations of a simple monatomic liquid, we observed the crystallization of a material displaying octagonal symmetry in its simulated diffraction pattern. Inspection of the atomic arrangements in the crystallization product reveals large grains of the β-Mn structure aligned along a common fourfold axis, with 45° rotations between neighboring grains. These 45° rotations can be traced to the intercession of a second crystalline structure fused epitaxially to the β-Mn domain surfaces, whose primitive cell has lattice parameters a=b=c= aβ-Mn, α=β=90°, and γ=45°. This secondary phase adopts a structure which appears to have no known counterpart in the experimental literature, but can be simply derived from the Cr3 Si and Al3 Zr4 structure types. We used these observations as the basis for an atomistic structural model for octagonal quasicrystals, in which the β-Mn and the secondary phase structure unit cells serve as square and rhombic tiles (in projection), respectively. Its diffraction pattern down the octagonal axis resembles those experimentally measured. The model is unique in being consistent with high-resolution electron microscopy images showing square and rhombic units with edge-lengths equal to that of the β-Mn unit cell. Energy minimization of this configuration, using the same pair potential as above, results in an alternative octagonal quasiperiodic structure with the same tiling but a different atomic decoration and diffraction pattern.</p>}},
author = {{Elenius, Måns and Zetterling, Fredrik H.M. and Dzugutov, Mikhail and Fredrickson, Daniel C. and Lidin, Sven}},
issn = {{1098-0121}},
language = {{eng}},
month = {{04}},
number = {{14}},
publisher = {{American Physical Society}},
series = {{Physical Review B - Condensed Matter and Materials Physics}},
title = {{Structural model for octagonal quasicrystals derived from octagonal symmetry elements arising in β-Mn crystallization of a simple monatomic liquid}},
url = {{http://dx.doi.org/10.1103/PhysRevB.79.144201}},
doi = {{10.1103/PhysRevB.79.144201}},
volume = {{79}},
year = {{2009}},
}