Structure determinations for random-tiling quasicrystals
| dc.creator | Henley, C. L. | |
| dc.creator | Elser, V. | |
| dc.creator | Mihalkovic, M. | |
| dc.date | 2000-04-09 | |
| dc.date.accessioned | 2026-07-07T02:37:19Z | |
| dc.date.available | 2026-07-07T02:37:19Z | |
| dc.description | How, in principle, could one solve the atomic structure of a quasicrystal, modeled as a random tiling decorated by atoms, and what techniques are available to do it? One path is to solve the phase problem first, obtaining the density in a higher dimensional space which yields the_averaged_ scattering density in 3-dimensional space by the usual construction of an incommensurate cut. A novel direct method for this is summarized and applied to an i(AlPdMn) data set. This averaged density falls short of a true structure determination (which would reveal the typical_unaveraged_ atomic patterns.) We discuss the problematic validity of inferring an ideal structure by simply factoring out a ``perp-space'' Debye-Waller factor, and we test this using simulations of rhombohedral tilings. A second, ``unified'' path is to relate the measured and modeled intensities directly, by adjusting parameters in a simulation to optimize the fit. This approach is well suited for unifying structural information from diffraction and from minimizing total energies derived ultimately from ab-initio calculations. Finally, we discuss the special pitfalls of fitting random-tiling decagonal phases. | |
| dc.description | 19 pages, LaTeX. To appear, Z. Kristallogr | |
| dc.identifier | https://arxiv.org/abs/cond-mat/0004126 | |
| dc.identifier | http://arxiv.org/abs/cond-mat/0004126 | |
| dc.identifier.uri | http://salesiana.dossiersoluciones.com/handle/123456789/16244 | |
| dc.subject | Materials Science | |
| dc.title | Structure determinations for random-tiling quasicrystals | |
| dc.type | text |