Structure of the icosahedral Ti-Zr-Ni quasicrystal

R. G. Hennig, K. F. Kelton, A. E. Carlsson, C. L. Henley

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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.

Original languageEnglish
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number13
StatePublished - Apr 7 2003


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