Recent Trends and Future Perspectives of Phase Diagram Calculations

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  • TOKUNAGA Tatsuya
    Department of Applied Science for Integrated System Engineering, Kyushu Institute of Technology
  • IIKUBO Satoshi
    Department of Biological Functions and Engineering, Kyushu Institute of Technology
  • OHTANI Hiroshi
    Department of Materials Science and Engineering, Kyushu Institute of Technology

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Other Title
  • 状態図計算法の最近の動向と今後の展望
  • ジョウタイズ ケイサンホウ ノ サイキン ノ ドウコウ ト コンゴ ノ テンボウ

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Abstract

The CALPHAD (Calculations of Phase Diagrams) method has succeeded in obtaining multicomponent phase diagrams for technological applications in the last few decades. However, this approach is faced with some difficulties in calculating phase equilibria in the metastable region and thermodynamic properties of metastable phases, those are usually not accessible experimentally. Within the same time frame, first-principles calculations based on the electron theory have progressed extensively and have interacted with the CALPHAD method. In this paper, after a brief overview of the history and the basics of the CALPHAD method, we present our recent research results on the calculations of thermodynamic properties such as enthalpy of formation at finite temperatures using electron theory as well as lattice vibration and cluster expansion method, with special emphasis on making use of these theoretical values in the CALPHAD description of thermodynamic properties of alloys.

Journal

  • Journal of MMIJ

    Journal of MMIJ 127 (8), 473-478, 2011

    The Mining and Materials Processing Institute of Japan

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