Thermodynamic assessment of the Ni-Si system by incorporating ab initio energetic calculations into the CALPHAD approach

Tatsuya Tokunaga, Kazumasa Nishio, Hiroshi Ohtani, Mitsuhiro Hasebe

Research output: Contribution to journalArticlepeer-review

63 Citations (Scopus)

Abstract

A thermodynamic assessment was conducted using experimental data on the phase boundaries of the Ni-Si system and other related thermochemical properties. In addition to the experimental data, the Gibbs energy of formation and the enthalpy of formation for both the ordered and the disordered fee phases obtained from ab initio energetic calculations were incorporated as hypothetical experimental data. There was good agreement between the calculated and the experimental phase boundaries, and the thermodynamic properties were reproduced satisfactorily. In particular, the phase equilibria between the disordered fee phase and the ordered fee phase, Ni3Si(β1), which have not been reproduced by previously reported assessments, were consistent with the available experimental data. Furthermore, it should be noted that the evaluated enthalpy of formation for the ordered fcc phase was -47.1 kJ mol-1 of atoms, which agrees well with the value obtained by ab initio energetic calculations of -49.2 kJ (mole of atoms)-1. These values contrast with the experimental value reported by Oelson and Samson-Himmelstjerna of -37.2 kJ (mole of atoms)-1 . Therefore, it is considered that the experimental data on the enthalpy of formation of the ordered fee phase are less accurate, and that the incorporation of ab initio energetic calculations into the CALPHAD approach is valid.

Original languageEnglish
Pages (from-to)161-168
Number of pages8
JournalCalphad: Computer Coupling of Phase Diagrams and Thermochemistry
Volume27
Issue number2
DOIs
Publication statusPublished - 2003 Jan 1
Externally publishedYes

ASJC Scopus subject areas

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

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