Combined energy -- diffraction data refinement of decagonal AlNiCo

Details Combined energy -- diffraction data refinement of decagonal AlNiCo Combined energy -- diffraction data refinement of decagonal AlNiCo

2003-11-26

arxiv.org/abs/cond-mat/0311613v1

Physics

Condensed Matter

Materials Science

7 pages, 5 figures, proceedings of the Internation Conference on Quasicrystals, Bangalore, India, August 2002

Scientific paper

10.1016/j.jnoncrysol.2003.11.034

We incorporate realistic pair potential energies directly into a non-linear least-square fit of diffraction data to quantitatively compare structure models with experiment for the Ni-rich $d$(AlNiCo) quasicrystal. The initial structure models are derived from a few {\it a priori} assumptions (gross features of the Patterson function) and the pair potentials. In place of the common hyperspace approach to the structure refinement of quasicrystals, we use a real-space tile decoration scheme, which does not rely on strict quasiperiodicity, and makes it easy to enforce sensible local arrangements of the atoms. Inclusion of the energies provides information complementary to the diffraction data and protects the fit procedure from converging on spurious solutions. The method pinpoints sites which are likely to break the symmetry of their local environment.

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