Ab-initio Study of the Ground-State Phase Diagram of the Icosahedral Ti-Zr-Ni Quasicrystal
In this work the structure and energy of the icosahedral TiZrNi quasicrystal and its approximants are investigated. First, a combined approach of a least-squares analysis of experimental diffraction data and ab-initio relaxations is used to study the structure of the icosahedral Ti-Zr-Ni quasicrystal. Second, the ground state phase diagram of the ternary Ti-Zr-Ni system is investigated by total energy calculations for approximants to the icosahedral quasicrystal and a large number of binary and ternary phases. The refined decoration model is found to be energetically stable for the approximant structures of the quasicrystal.
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