Icosahedral Ti-Zr-Ni: A groundstate quasicrystal?

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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.
4 pages, 1 figure

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Materials Science

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http://salesiana.dossiersoluciones.com/handle/123456789/19285

Consulte el texto completo en el siguiente enlace:

https://arxiv.org/abs/cond-mat/0205202
 http://arxiv.org/abs/cond-mat/0205202

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arXiv