2002/05/09 by Richard G. Hennig, R. G. Hennig, Hennig, R. G. +8
Chemistry · Materials Science · Physics and Astronomy · #Crystallography and molecular interactions #FOS: Physical sciences #Inorganic Chemistry and Materials #Materials Science (cond-mat.mtrl-sci) #Quasicrystal Structures and Properties #cond-mat.mtrl-sci
paper · pdf · doi:10.48550/arxiv.cond-mat/0205202
4 pages, 1 figure
arxiv created 2002/05/09 · openalex publication_date 2002/05/09 · arxiv updated 2009/11/30 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
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.