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Published in:
2013 | OriginalPaper | Chapter
15. Hume–Rothery Stabilization Mechanism in Low-Temperature Phase Zn6Sc Approximant and e/a Determination of Sc and Y in M–Sc and M–Y (M=Zn, Cd and Al) Alloy Systems
Authors : U. Mizutani, M. Inukai, H. Sato, E. S. Zijlstra
Published in: Aperiodic Crystals
Publisher: Springer Netherlands
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Abstract
We have performed FLAPW electronic structure calculations with subsequent FLAPW-Fourier analysis for the low temperature phase Zn6Sc containing 336 atoms per unit cell with space group B2/b. The square of the Fermi diameter (2k
F
)2, electrons per atom ratio e/a and critical reciprocal lattice vector |G|2s were determined. The origin of its pseudogap at the Fermi level was interpreted as arising from interference of electrons with (2k
F
)2=79.0±0.2 with sets of lattice planes with |G|2 ranging over 72 to 96. The work was extended to intermetallic compounds existing in M–Sc and M–Y (M=Zn, Cd and Al) binary alloy systems. The effective e/a values for Sc and Y were deduced to be 3.0 and 3.1, respectively.