Quasilattice-Conserved Optimization of the Atomic Structure of Decagonal Al-Co-Ni Quasicrystals

The detailed atomic structure of quasicrystals has been an open problem for decades. Here we present a quasilattiee-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 ruIes are suggested for the local atomic structures of d-Al-Co-Ni quasicrystals.