Improvement of six-dimensional projection models for the atomic structure of quasicrystals

Many six-dimensional-to-three-dimensional projection models for quasicrystals yield reasonable agreement with diffraction experiments but are still energetically unfavorable. We describe a procedure for improving the energetics of these models based upon the filling of vacant spaces, Monte Carlo chemical decoration techniques, and structural relaxations. A simplified pair-potential calculation indicates that these procedures reduce the total energy of the Ti-Mn system by more than 0.25 eV/atom.