Enthalpy of mixing for ternary fcc solid solutions from special quasirandom structures

Dongwon Shin, Zi Kui Liu

Research output: Contribution to journalArticlepeer-review

14 Scopus citations

Abstract

Enthalpies of mixing for ternary fcc solid solutions in Al-Cu-Mg, Al-Cu-Si, and Al-Mg-Si systems are calculated from first-principles study of ternary fcc Special Quasirandom Structures (SQS) whose correlation functions are close to those of completely random fcc solid solutions. It is shown that ternary fcc SQSs calculations at four different compositions in each system, i.e. xA = xB = xC = frac(1, 3); xA = frac(1, 2), xB = xC = frac(1, 4); xA = frac(1, 4), xB = frac(1, 2), xC = frac(1, 4); and xA = xB = frac(1, 4), xC = frac(1, 2), can be used to determine whether the extrapolated enthalpy of mixing from corresponding three binaries is able to describe the ternary mixing behavior correctly.

Original languageEnglish (US)
Pages (from-to)74-81
Number of pages8
JournalCalphad: Computer Coupling of Phase Diagrams and Thermochemistry
Volume32
Issue number1
DOIs
StatePublished - Mar 1 2008

All Science Journal Classification (ASJC) codes

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

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