| CONDENSED MATTER: STRUCTURE, MECHANICAL AND THERMAL PROPERTIES |
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Quasilattice-Conserved Optimization of the Atomic Structure of Decagonal Al-Co-Ni Quasicrystals |
| LI Xiao-Tian, YANG Xiao-Bao, ZHAO Yu-Jun** |
Department of Physics and State Key Laboratory of Luminescent Materials and Devices, South China University of Technology, Guangzhou 510640
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| Cite this article: |
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LI Xiao-Tian, YANG Xiao-Bao, ZHAO Yu-Jun 2015 Chin. Phys. Lett. 32 036102 |
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Abstract The detailed atomic structure of quasicrystals has been an open problem for decades. Here we present a quasilattice-conserved optimization method (quasi-OPT), under particular quasiperiodic boundary conditions. As the atomic coordinates are described by basic cells and quasilattices, we are able to maintain the self-similarity characteristics of qusicrystals with the atomic structure of the boundary region updated timely following the relaxing region. Exemplified with the study of decagonal Al-Co-Ni (d-Al-Co-Ni), we propose a more stable atomic structure model based on Penrose quasilattice and our quasi-OPT simulations. In particular, rectangle-triangle rules are suggested for the local atomic structures of d-Al-Co-Ni quasicrystals.
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Published: 26 February 2015
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| PACS: |
61.44.Br
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(Quasicrystals)
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61.50.Ah
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(Theory of crystal structure, crystal symmetry; calculations and modeling)
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61.82.Bg
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(Metals and alloys)
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