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Structural model for octagonal quasicrystals derived from octagonal symmetry elements arising in beta-Mn crystallization of a simple monatomic liquid
KTH, School of Computer Science and Communication (CSC), Numerical Analysis and Computer Science, NADA.
KTH, School of Computer Science and Communication (CSC), Numerical Analysis and Computer Science, NADA.
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Physical Metallurgy.
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2009 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 79, no 14, 144201- p.Article in journal (Refereed) Published
Abstract [en]

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 beta-Mn structure aligned along a common fourfold axis, with 45 degrees rotations between neighboring grains. These 45 degrees 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 Cr3Si and Al3Zr4 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.

Place, publisher, year, edition, pages
2009. Vol. 79, no 14, 144201- p.
Keyword [en]
crystallisation, electron microscopy, liquid metals, liquid structure, liquid theory, manganese, molecular dynamics method
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:kth:diva-32182DOI: 10.1103/PhysRevB.79.144201ISI: 000265943200050Scopus ID: 2-s2.0-65549130873OAI: oai:DiVA.org:kth-32182DiVA: diva2:409471
Note
QC 20110408Available from: 2011-04-08 Created: 2011-04-08 Last updated: 2017-12-11Bibliographically approved

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Elenius, MånsZetterling, Fredrik H. M.Dzugutov, Mikhail
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