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

Shusuke Ukita, Hiroshi Ohtani, Mitsuhiro Hasebe

Research output: Contribution to journalArticlepeer-review

25 Citations (Scopus)


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.

Original languageEnglish
Pages (from-to)721-729
Number of pages9
JournalNippon Kinzoku Gakkaishi/Journal of the Japan Institute of Metals
Issue number9
Publication statusPublished - 2007 Sep
Externally publishedYes


  • First-principles calculations
  • Hydrogen isotherms
  • Miscibility gap
  • Phase diagram
  • Thermodynamic analysis

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Mechanics of Materials
  • Metals and Alloys
  • Materials Chemistry


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