Thermodynamic analysis of the Fe-Ti-P ternary system by incorporating first-principles calculations into the CALPHAD approach

Hiroshi Ohtani, Naoko Hanaya, Mitsuhiro Hasebe, Shin ichi Teraoka, Masayuki Abe

Research output: Contribution to journalArticle

32 Citations (Scopus)

Abstract

A thermodynamic analysis of the Fe-Ti-P ternary system has been performed by combining first-principles calculations with the CALPHAD approach. Because of the lack of experimental information available, the enthalpies of formation of the Fe-P and Ti-P based binary phosphides were evaluated using the Full Potential Linearized Augmented Plane Wave method, and the estimated values were introduced into a CALPHAD-type thermodynamic analysis. Applying this procedure, the phase diagrams of the Fe-P and Ti-P binary systems, whose contents are uncertain so far, were calculated with a high degree of probability. The thermodynamic properties of orthorhombic anti- PbCl2-type FeTiP were obtained following the same procedure. The calculated phase diagrams were in good accordance with previous experimental results. The ternary phosphide, FeTiP, was in equilibrium with most of the phases in the ternary system, and was dominant in the liquidus surface projection.

Original languageEnglish
Pages (from-to)147-158
Number of pages12
JournalCalphad: Computer Coupling of Phase Diagrams and Thermochemistry
Volume30
Issue number2
DOIs
Publication statusPublished - 2006 Jun

Keywords

  • First-principles calculation
  • IF steels
  • Phase diagram
  • Phosphide
  • Thermodynamic analysis

ASJC Scopus subject areas

  • Chemistry(all)
  • Chemical Engineering(all)
  • Computer Science Applications

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