CVM-based calculation of the Pd-H Phase Diagram in the High Temperature Region

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  • Mohri Tetsuo
    Division of Materials Science and Engineering, Graduate School of Engineering, Hokkaido University
  • Oates W. A.
    Science Research Institute, University of Salford

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By combining the Tetrahedron-Octahedron approximation of the Cluster Variation Method with a phenomenological expression for the atomic interaction energies, the phase diagram of the Pd-H system in the disordered region is calculated. A miscibility gap is confirmed. The phase separation is caused by the configuration-independent atomic interactions originating from elastic interactions. The temperature dependency of the Short Range Order Diffuse Intensity Spectrum is calculated at four special points. It is found that, with decreasing temperature, the short range order diffuse intensity at (1 1/2 0) in k-space is amplified, implying the existence of a chalcopyrite-type (I41⁄amd) ordered phase at lower temperatures.

収録刊行物

  • MATERIALS TRANSACTIONS

    MATERIALS TRANSACTIONS 43 (11), 2656-2661, 2002

    公益社団法人 日本金属学会

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