Structure of the icosahedral Ti-Zr-Ni quasicrystal

Details Structure of the icosahedral Ti-Zr-Ni quasicrystal Structure of the icosahedral Ti-Zr-Ni quasicrystal

2002-02-27

arxiv.org/abs/cond-mat/0202517v1

Phys. Rev. B 67, 134202 (2003)

Physics

Condensed Matter

Materials Science

12 pages, 8 figures

Scientific paper

10.1103/PhysRevB.67.134202

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 new 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.

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