Ab-initio Study of the Ground-State Phase Diagram of the Icosahedral Ti-Zr-Ni Quasicrystal

  • R. G. Hennig
  • K. F. Kelton
  • C. L. Henley
Conference paper
Part of the Springer Proceedings in Physics book series (SPPHY, volume 89)


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.


Ternary Phasis Total Energy Calculation Ground State Phase Diagram Icosahedral Quasicrystal Rhombic Dodecahedron 
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Copyright information

© Springer-Verlag Berlin Heidelberg 2002

Authors and Affiliations

  • R. G. Hennig
    • 1
  • K. F. Kelton
    • 2
  • C. L. Henley
    • 3
  1. 1.Ohio State UniversityColumbusUSA
  2. 2.Washington UniversitySt. LouisUSA
  3. 3.Cornell UniversityIthacaUSA

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