Thermodynamic modeling of the Cu-Si system

Dongwon Shin, James E. Saal, Zi Kui Liu

Research output: Contribution to journalArticlepeer-review

26 Scopus citations

Abstract

The thermodynamic description of the Cu-Si system has been updated with first-principles calculations of the ε{lunate}-Cu15Si4 phase and solid solution phases. Calculated enthalpy of formation for the ε{lunate}-phase indicates that enthalpies of formation for intermetallic compounds in Cu-Si must be negative, which were evaluated as positive in the previous thermodynamic modelings. Enthalpies of mixing for the solid solution phases, bcc, fcc, and hcp, are also calculated from first-principles study of Special Quasirandom Structures (SQS) and all the solution phases exhibit similar mixing behavior. It is concluded that first-principles calculations of solid phases including solution phases can supplement scarce experimental data and be readily used in thermodynamic modelings.

Original languageEnglish (US)
Pages (from-to)520-526
Number of pages7
JournalCalphad: Computer Coupling of Phase Diagrams and Thermochemistry
Volume32
Issue number3
DOIs
StatePublished - Sep 2008

All Science Journal Classification (ASJC) codes

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

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