Calculation of the hcp Ni_<75>Mo_<25> Metastable Crystalline Phase by Discrete Variational Xα Method

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概要

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• The self-consistent discrete variational method with the local Xα exchange approximation has been used to obtain the electronic structure of 19-atom cluster which represents the hcp Ni_<75>Mo_<25> metastable phase induced by ton mixing in Ni-Mo multilayers, The total energy of this phase is calculated as a function of lattice constant with a fixed c/a=1.62 which is obtained experimentally. The predicted lattice constants, i.e., a=4.93 a.u. and c=7.99 a.u., are in good agreement with the experimental results, i.e., a=4.99 a.u. and c=8.08 a.u. Besides, the bonding charge density and the density of states (DOS) are used to clarify the characteristics of the bonding of this metastable crystalline phase.

• 社団法人応用物理学会の論文
• 1997-03-15

著者

• PAN J.

  Department of Mechanical Engineering, Hiroshima University

• Huang X.

  Department Of Materials Science And Engineering Tsinghua University

• Huang X.y.

  Department Of Materials Science And Engineering Tsinghua University

• FAN Y.

  Department of Materials Science and Engineering, Tsinghua University

• Pan J.

  Department Of Materials Science And Engineering Tsinghua University

• Pan J.s.

  Department Of Materials Science And Engineering Tsinghua University

• Fan Y.

  Department Of Materials Science And Engineering Tsinghua University

• Fan Y.d.

  Department Of Materials Science And Engineering Tsinghua University

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