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
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.
出版日期: 2015-02-26
:
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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2015, Vol. 32 
