corner
corner
APS » Journals » Phys. Rev. B » Volume 67 » Issue 13
< Previous Article | Next Article >

Phys. Rev. B 67, 134202 (2003) [13 pages]

Structure of the icosahedral Ti-Zr-Ni quasicrystal

Download: PDF (353 kB) Buy this article Export: BibTeX or EndNote (RIS)

R. G. Hennig*
Department of Physics, Ohio State University, Columbus, Ohio 43210

K. F. Kelton and A. E. Carlsson
Department of Physics, Washington University, St. Louis, Missouri 63130

C. L. Henley
Laboratory of Atomic and Solid State Physics, Cornell University, Ithaca, New York 14853

Received 11 December 2001; revised 11 December 2002; published 7 April 2003

The atomic structure of the icosahedral Ti-Zr-Ni quasicrystal is determined by invoking similarities to periodic crystalline phases, diffraction data, and the results from ab initio calculations. The structure is modeled by decorations of the canonical-cell tiling geometry. The initial decoration model is based on the structure of the Frank-Kasper phase W-TiZrNi, the 1/1-approximant structure of the quasicrystal. The decoration model is optimized using a method of structural analysis combining a least-squares refinement of diffraction data with results from ab initio calculations. The resulting structural model of icosahedral Ti-Zr-Ni is interpreted as a simple decoration rule and structural details are discussed.

© 2003 The American Physical Society

URL:
http://link.aps.org/doi/10.1103/PhysRevB.67.134202
DOI:
10.1103/PhysRevB.67.134202
PACS:
61.44.Br, 71.15.Pd, 61.10.Nz, 61.12.Ld

*Email address: rhennig@mps.ohio-state.edu; URL: http://www.physics.ohio-state.edu/ ∼rhennig

 
< Previous Article | Next Article >