Thermodynamic analysis of the Ti-H and Zr-H binary phase diagrams

Shusuke Ukita, Hiroshi Ohtani, Mitsuhiro Hasebe

研究成果: Article査読

25 被引用数 (Scopus)

抄録

A thermodynamic analysis of the Ti-H and Zr-H binary system has been performed by combining first-principles calculations with the CALPHAD approach. In order to compensate for the lack of experimental information available, the formation energies of the hydrides and solid solution phases were evaluated in the ground state using the Full-potential Linearized Augmented Plane Wave method. The estimated values were introduced into a CALPHAD-type thermodynamic analysis as well as some experimental information on the phase boundaries and hydrogen isotherms, and optimized parameters for standard Gibbs energies and excess interaction parameters were evaluated. The calculated phase diagrams and hydrogen activities were in good accordance with the previous experimental results. The present calculations revealed the appearance of the metastable miscibility gap in the bcc and hcp solid solutions.

本文言語English
ページ(範囲)721-729
ページ数9
ジャーナルNippon Kinzoku Gakkaishi/Journal of the Japan Institute of Metals
71
9
DOI
出版ステータスPublished - 2007 9月
外部発表はい

ASJC Scopus subject areas

  • 凝縮系物理学
  • 材料力学
  • 金属および合金
  • 材料化学

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