Thermodynamic analysis of the Ni-Si-Ti system using thermochemical properties determined from Ab initio calculations

Tatsuya Tokunaga, Koji Hashima, Hiroshi Ohtani, Mitsuhiro Hasebe

Research output: Contribution to journalArticlepeer-review

44 Citations (Scopus)

Abstract

A thermodynamic analysis has been carried out on the Ni-Si-Ti ternary system using the CALPHAD method. A regular solution approximation based on the sublattice model was adopted to describe the Gibbs energy for the individual phases in the binary and ternary systems. The thermodynamic parameters for each phase were evaluated using available experimental data on the phase boundaries and other related thermochemical properties. In addition to the experimental data, the enthalpy of formation for some binary and ternary compound phases as determined by ab initio calculations was incorporated in the present analysis. There was good agreement between the calculated and the experimental phase equilibria in the binary and ternary systems.

Original languageEnglish
Pages (from-to)1507-1514
Number of pages8
JournalMaterials Transactions
Volume45
Issue number5
DOIs
Publication statusPublished - 2004 May
Externally publishedYes

Keywords

  • Ab initio calculations
  • Calculation of phase diagrams
  • Isothermal section
  • Metastable phase
  • Nickel-silicon-titanium
  • Phase equilibria
  • Thermodynamic analysis

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering

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