Icosahedral quasicrystal decoration models. II. Optimization under realistic Al-Mn potentials
- Department of Physics, Cornell University, Ithaca, New York 14853-2501 (United States)
- Division of Engineering, Brown University, Providence, Rhode Island 02912 (United States)
We have constructed and relaxed over 200 different finite structure models for the quasicrystal {ital i}-AlMn based on decorations of the {open_quote}{open_quote}canonical-cell tiling.{close_quote}{close_quote} We adopted {ital ab} {ital initio}-based pair potentials with strong Friedel oscillations, which reproduce the phase diagram of real Al-Mn intermetallic crystal structures fairly well. Our various decoration rules encompass cases with face-centered icosahedral (FCI) symmetry and with simple icosahedral (SI) symmetry, and include additional variations in the occupancy and/or chemistry of certain site types. Each decoration was applied to 11 distinct periodic approximants of the tiling. We found that (i) the relaxed atomic positions of each site type can be closely approximated by fixed positions on each tile type, even though the environments (beyond the first neighbor) are inequivalent. (ii) Models with simple icosahedral (SI) space-group symmetry were better than those with face-centered icosahedral (FCI) space-group symmetry. (iii) {open_quote}{open_quote}Loose{close_quote}{close_quote} decorations, containing voids almost large enough for an atom, were better than the {open_quote}{open_quote}dense{close_quote}{close_quote} decorations which were suggested by packing considerations. (iv) Our results depended on using the realistic potentials; {ital short}-range potentials favor the {open_quote}{open_quote}dense{close_quote}{close_quote} structures, and many details depend on the second or further oscillations in the potentials. (v) For our best model, there is relatively little variation of the energy when tiles are rearranged, i.e., a {ital random}-{ital tiling} {ital model} is a good zero-order description of the system. {copyright} {ital 1996 The American Physical Society.}
- DOE Contract Number:
- FG02-89ER45405
- OSTI ID:
- 280187
- Journal Information:
- Physical Review, B: Condensed Matter, Vol. 53, Issue 14; Other Information: PBD: Apr 1996
- Country of Publication:
- United States
- Language:
- English
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