Thermodynamics modeling of the Mg-Sr and Ca-Mg-Sr systems

Yu Zhong, Jorge O. Sofo, Alan A. Luo, Zi Kui Liu

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48 Scopus citations


Thermodynamic modeling of the Mg-Sr binary system and the prediction of the Ca-Mg-Sr ternary system were carried out using the CALPHAD technique and a computerized optimization procedure. The thermodynamic descriptions of pure Mg, Ca, and Sr elements were taken from the literature. The first-principles calculations were performed using the computer code VASP based on the pseudo-potentials and a plane wave basis set for the ground state total energies of fcc-Ca, hcp-Mg, fcc-Sr, and all intermetallic compounds in Ca-Mg-Sr ternary system including the nine end-members of the laves C14 phase. Based on the experimental phase diagram and thermodynamic information, a set of parameters describing the Gibbs energies of the individual phases in this ternary system was obtained. The complete thermodynamic descriptions of the Mg-Sr binary system and the Ca-Mg-Sr ternary system were evaluated by this combined computational thermodynamics/first-principles calculations approach and shown good agreement with experimental data in the literature.

Original languageEnglish (US)
Pages (from-to)172-178
Number of pages7
JournalJournal of Alloys and Compounds
Issue number1-2
StatePublished - Sep 14 2006

All Science Journal Classification (ASJC) codes

  • Mechanics of Materials
  • Mechanical Engineering
  • Metals and Alloys
  • Materials Chemistry


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