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.
KeywordsTernary Phasis Total Energy Calculation Ground State Phase Diagram Icosahedral Quasicrystal Rhombic Dodecahedron
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