Electronic Structure and Structural Transformation of Co1-xNi1+xAl (x=0, ±1/2)

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  • Fujii Shinpei
    Department of Physics, Faculty of Science, Kagoshima University
  • Ishida Shoji
    Department of Physics, Faculty of Science, Kagoshima University
  • Asano Setsuro
    Institute of Physics, College of Arts and Sciences, University of Tokyo

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タイトル別名
  • Electronic Structure and Structural Transformation of Co<SUB>1−<I>x</I></SUB>Ni<SUB>1+<I>x</I></SUB>Al (<I>x</I>=0, ±1⁄2)
  • Electronic Structure and Structural Transformation of Co1 xNi1 xAl x 0 1 2
  • Electronic Structure and Structural Transformation of Co<SUB>1&minus;<I>x</I></SUB>Ni<SUB>1+<I>x</I></SUB>Al (<I>x</I>=0, &plusmn;1&frasl;2)

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To expand our knowledge of the martensitic transformation from a B2 to an L10 structure for ferromagnetic shape memory Co-Ni-Al alloys, we have performed first-principles band calculations for the supercell structures corresponding to Co1−xNi1+xAl (x=0, ±1⁄2) in a nonmagnetic state. From the investigation of total energy vs c⁄a, we have found that the total-energy gain for x=0 due to the distortion is 3∼4 times as large as those for x=±1⁄2. This result indicates that the stabilization of an L10 structure becomes weak in a rich Co or Ni region compared with the composition of Co:Ni:Al = 1:1:1. We have discussed the result in terms of band energy and such components as CoAl, NiAl, CoNi and etc., which compose Co1−xNi1+xAl.

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