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Icosahedral Ti-Zr-Ni: A groundstate quasicrystal?

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

The first complete ab initio zero-temperature ternary phase diagram is constructed from the calculated energies of the elemental, binary and ternary Ti-Zr-Ni phases; for this, the icosahedral i-TiZrNi quasicrystal phase is approximated by periodic structures of up to 123 atoms/unit cell, based on a decorated-tiling model. The approximant structures containing the 45-atom Bergman cluster were nearly degenerate, and stable against the competing binary phases. It is speculated that i-TiZrNi may be a ground state quasicrystal, as it is experimentally the low-temperature phase for its composition.

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R. G. Hennig, A. E. Carlsson, K. F. Kelton, C. L. Henley. 2002-05-09. Icosahedral Ti-Zr-Ni: A groundstate quasicrystal?. https://arxiv.org/abs/cond-mat/0205202

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