Icosahedral Ti-Zr-Ni: A groundstate quasicrystal?
Materials Science
2007-05-23 v1
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.
Cite
@article{arxiv.cond-mat/0205202,
title = {Icosahedral Ti-Zr-Ni: A groundstate quasicrystal?},
author = {R. G. Hennig and A. E. Carlsson and K. F. Kelton and C. L. Henley},
journal= {arXiv preprint arXiv:cond-mat/0205202},
year = {2007}
}
Comments
4 pages, 1 figure