Total-energy-based structure prediction for d(AlNiCo)

One may predict a quasicrystal structure starting from electrons and quantum mechanics, as approximated by interatomic pair potentials calibrated with ab initio total-energy calculations, combined with the experimentally known composition and lattice constants. Here we report our progress on the 'basic Ni' decagonal phase d(Al70Ni21Co9). Atomic configurations are represented as decorations of (possibly) random tilings. Our method was Monte Carlo simulation using both lattice-gas hops by atoms and tile-flip rearrangements, eventually followed by molecular dynamics and relaxation of the atom positions. Initially allowing the greatest freedom of atom positions, we observed nearly deterministic structural rules and enforced these as constraints involving larger tiles; this procedure was repeated at the next level of modeling. In crude and preliminary form, the effective Hamiltonian for tile-tile interactions is known, which is needed for further simulations to infer the long-range order. Our atomic arrangements in the 20-Angstrom decagonal cluster are compared with three structure models based on recent experiments. (C) 2002 Published by Elsevier Science B.V.