Thermodynamic reassessment of the Ni–Si–Ti system using a four-sublattice model for ordered/disordered fcc phases supported by first-principles calculations

Biao Hu, Xiaoming Yuan, Yong Du, Jiong Wang, Zi Kui Liu

Research output: Contribution to journalArticle

7 Scopus citations

Abstract

A thermodynamic reassessment of the ternary Ni–Si–Ti system was performed by means of CALPHAD (CALculation of PHAse Diagram) method. The fcc_A1/Ni3Si-L12disordered/ordered transition was described using a four-sublattice model. The enthalpies of formation of the ternary compounds τ1, τ2, and τ4and end-members of the Ti5Si3and Ni3Ti phases at 0 K in the Ni–Si–Ti ternary system were computed via first-principles calculations to supply necessary thermodynamic data for the CALPHAD modeling. In the Ni–Si–Ti ternary system, it was clarified that the ordered Ni3Si-L12phase is formed from the liquid phase with the addition of Ti. An optimal set of thermodynamic parameters for the Ni–Si–Ti system was obtained by taking into consideration of the experimental data from the literature and theoretic values from the present first-principles calculations. Comparisons between the calculated and measured phase diagrams indicated that almost all the reliable experimental information was satisfactorily accounted for by the present modeling.

Original languageEnglish (US)
Pages (from-to)344-356
Number of pages13
JournalJournal of Alloys and Compounds
Volume693
DOIs
StatePublished - Jan 1 2017

All Science Journal Classification (ASJC) codes

  • Mechanics of Materials
  • Mechanical Engineering
  • Metals and Alloys
  • Materials Chemistry

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