A Structural Model for Octagonal Quasicrystals Derived from Octagonal Symmetry Elements Arising in $β$-Mn Crystallization of a Simple Monatomic Liquid

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dc.creatorElenius, Måns
dc.creatorZetterling, Fredrik H. M.
dc.creatorDzugutov, Mikhail
dc.creatorFredrickson, Daniel C.
dc.creatorLidin, Sven
dc.date2009-05-20
dc.date.accessioned2026-07-07T13:16:49Z
dc.date.available2026-07-07T13:16:49Z
dc.descriptionWhile 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 beta-Mn structure aligned along a common 4-fold axis, with 45 degree rotations between neighboring grains. These 45 degree rotations can be traced to the intercession of a second crystalline structure fused epitaxially to the beta-Mn domain surfaces, whose primitive cell has lattice parameters a = b = c = a_{beta-Mn}, alpha = beta = 90 degrees, and gamma = 45 degrees. This secondary phase adopts a structure which appears to have no known counterpart in the experimental literature, but can be simply derived from the Cr_3Si and Al_3Zr_4 structure types. We used these observations as the basis for an atomistic structural model for octagonal quasicrystals, in which the beta-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 beta-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.
dc.description25 pages, 10 figures
dc.identifierhttps://arxiv.org/abs/0905.3311
dc.identifierhttp://arxiv.org/abs/0905.3311
dc.identifierPhys. Rev. B 79, 144201 (2009)
dc.identifierdoi:10.1103/PhysRevB.79.144201
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/230915
dc.subjectMaterials Science
dc.titleA Structural Model for Octagonal Quasicrystals Derived from Octagonal Symmetry Elements Arising in $β$-Mn Crystallization of a Simple Monatomic Liquid
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