Chin. Phys. Lett.  2015, Vol. 32 Issue (03): 036102    DOI: 10.1088/0256-307X/32/3/036102
CONDENSED MATTER: STRUCTURE, MECHANICAL AND THERMAL PROPERTIES |
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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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.
Published: 26 February 2015
PACS:  61.44.Br (Quasicrystals)  
  61.50.Ah (Theory of crystal structure, crystal symmetry; calculations and modeling)  
  61.82.Bg (Metals and alloys)  
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https://cpl.iphy.ac.cn/10.1088/0256-307X/32/3/036102       OR      https://cpl.iphy.ac.cn/Y2015/V32/I03/036102
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LI Xiao-Tian
YANG Xiao-Bao
ZHAO Yu-Jun
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