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
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.
KeywordsHume–Rothery stabilization mechanism FLAPW-Fourier analysis Fs–Bz interactions Tsai-type approximant Valence of Sc and Y
One of the authors (UM) is grateful for the financial support of the Grant-in-Aid for Scientific Research (Contract No. 23560793) from the Japan Society for the Promotion of Science.
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