Thermodynamic analysis of the phase equilibria in the Fe-Zr-B system

Tatsuya Tokunaga, Ken Terashima, Hiroshi Ohtani, Mitsuhiro Hasebe

研究成果: Article査読

23 被引用数 (Scopus)


A thermodynamic analysis of the Fe-Zr-B ternary system has been carried out using the CALPHAD method. Among the three binary systems present in the ternary phase diagram, the thermodynamic descriptions of the Fe-Zr and Fe-B binary systems were taken from reported results and from our previous study, respectively. The thermodynamic parameters of the Zr-B binary system were evaluated using the thermochemical properties from our first-principles calculations, as well as available experimental data. In this modelling, the Gibbs energy of ZrB2 with an AlB2-type structure was represented using the two-sublattice model, in which vacancies were introduced into both the Zr and the B sublattices, following the recent data obtained from neutron diffraction experiments on NbB2 with the same structure as that of ZrB2. The optimized thermodynamic parameters of the Zr-B system enabled us to obtain reproducible calculations of the experimental data on phase boundaries and formation enthalpies obtained from first-principles calculations. The ternary parameters were determined using the experimental data on phase boundaries. The calculated results have nicely reproduced the experimental Fe-Zr-B ternary phase diagrams.

ジャーナルMaterials Transactions
出版ステータスPublished - 2008 11月

ASJC Scopus subject areas

  • 材料科学(全般)
  • 凝縮系物理学
  • 材料力学
  • 機械工学


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