First-principles calculations and thermodynamic modeling of the Re-Y system with extension to the Ni-Re-Y system

C. Zacherl, J. Saal, Y. Wang, Z. K. Liu

Research output: Contribution to journalArticlepeer-review

9 Scopus citations

Abstract

The thermodynamic properties of the Re-Y binary system were modeled by complimenting the CALculation of PHAse Diagram (CALPHAD) method with first-principles calculations. Hcp and bcc solid solution phases were predicted from first-principles calculations to have positive enthalpies of mixing, indicating the existence of a miscibility gap. Heat capacity, entropy of formation, and enthalpy of formation as a function of temperature were predicted by first-principles calculations for Re2Y using the supercell method with the quasi-harmonic approximation. Together with the experimental data in the literature, a complete thermodynamic description for this binary system was developed. To predict the properties of the Ni-Re-Y system, the Ni-Re system was remodeled to be consistent with the current thermodynamic database and combined with the Ni-Y system from the literature and the Re-Y system from the current work. An isothermal section and the liquidus projection are presented.

Original languageEnglish (US)
Pages (from-to)2412-2418
Number of pages7
JournalIntermetallics
Volume18
Issue number12
DOIs
StatePublished - Dec 2010

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Mechanics of Materials
  • Mechanical Engineering
  • Metals and Alloys
  • Materials Chemistry

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