Structurally complex Frank-Kasper phases and quasicrystal approximants: electronic origin of stability

Metal crystals with tetrahedral packing are known as Frank-Kasper phases with large unit cells with the number of atoms from hundreds to thousands. The main factors of the formation and stability of these phases are the atomic size ratio and the number of valence electrons per atom. The significance...

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Bibliographic Details
Published inarXiv.org
Main Authors Degtyareva, Valentina F, Afonikova, Natalia S
Format Paper
LanguageEnglish
Published Ithaca Cornell University Library, arXiv.org 28.11.2017
Subjects
Apexes
Approximants
Atomic properties
Brillouin zones
Energy conservation
Graph theory
Icosahedral phase
Intermetallic compounds
Metal crystals
Phases
Quasicrystals
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Summary:Metal crystals with tetrahedral packing are known as Frank-Kasper phases with large unit cells with the number of atoms from hundreds to thousands. The main factors of the formation and stability of these phases are the atomic size ratio and the number of valence electrons per atom. The significance of the electronic energy contribution is analyzed within the Fermi sphere - Brillouin zone interactions model for several typical examples: Cu4Cd3, Mg2Al3 with over thousand atoms per cell, and for icosahedral quasicrystal approximants with 146 to 168 atoms per cell. Our analysis shows that to minimize the crystal energy, it is important that the Fermi sphere (FS) is in contact with the Brillouin zones that are related to the strong diffraction peaks: the zones either inscribe the FS or are circumscribed by the FS creating contact at edges or vertices.
ISSN:2331-8422