Parameter Conversions between Different Sublattice Configurations for Interstitial Solutions in CALPHAD-Type Thermodynamic Assessments

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  • Abe Taichi
    Elements Strategy Initiative Center for Magnetic Materials, National Institute for Materials Science
  • Hashimoto Kiyoshi
    Computational Materials Science Center, National Institute for Materials Science

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  • CALPHAD 法における異なる侵入型副格子モデル間のパラメーター変換
  • CALPHADホウ ニ オケル コトナル シンニュウガタ フクゴウシ モデル カン ノ パラメーター ヘンカン

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Abstract

  For interstitial solid solutions various sublattice configurations have been applied in CALPHAD-type thermodynamic assessments. To construct a thermodynamic database for multi-component systems from the assessed binary and ternary systems, one difficulty is consistency of the thermodynamic models for the phases with sublattices. Previously, to combine parameters of the different sublattice configurations for the same phase, the thermodynamic assessment would need to be repeated. In the present work, we propose a simple method to convert parameters between the different sublattice configurations, and demonstrate that the present parameter conversions work well for the Ti-O binary system. Although it is a simple conversion process utilizing the known parameters, for the case where the valid composition range is limited, the thermodynamic database can be determined for multi-component systems. Furthermore, if a reassessment is required the obtained conversion can be used to estimate initial values for the parameter optimization.<br>

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