First-principles study of ternary fcc solution phases from special quasirandom structures

Dongwon Shin, Axel Van De Walle, Yi Wang, Zi Kui Liu

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In the present work, ternary special quasirandom structures (SQSs) for a fcc solid solution phase are generated at different compositions, xA = xB = xC = 1 3 and xA = 1 2, xB = xC = 1 4, whose correlation functions are satisfactorily close to those of a random fcc solution. The generated SQSs are used to calculate the mixing enthalpy of the fcc phase in the Ca-Sr-Yb system. It is observed that first-principles calculations of all the binary and ternary SQSs in the Ca-Sr-Yb system exhibit very small local relaxation. It is concluded that the fcc ternary SQSs can provide valuable information about the mixing behavior of the fcc ternary solid solution phase. The SQSs presented in this work can be widely used to study the behavior of ternary fcc solid solutions.

Original languageEnglish (US)
Article number144204
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number14
StatePublished - Oct 16 2007

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics


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