First-principles calculations and thermodynamic modeling of the Sn-Sr and Mg-Sn-Sr systems

Bi Cheng Zhou, Shun Li Shang, Zi Kui Liu

Research output: Contribution to journalArticlepeer-review

22 Scopus citations


Thermodynamic modeling of the Sn-Sr binary system and the Mg-Sn-Sr ternary system is carried out by means of the CALPHAD approach in combination with available experimental data in the literature and first-principles calculations in the present work. The finite temperature thermodynamic properties of the compounds in the Sn-Sr system and the MgSnSr ternary compound are predicted using the quasi-harmonic phonon calculations and the Debye model with inputs from first-principles calculations. The associate solution model is used to describe the short-range ordering behavior in the liquid phase. Combined with the previously modeled Mg-Sn and Mg-Sr binary systems in the literature, the thermodynamic modeling of the Mg-Sn-Sr system is performed.

Original languageEnglish (US)
Pages (from-to)237-248
Number of pages12
JournalCalphad: Computer Coupling of Phase Diagrams and Thermochemistry
StatePublished - Sep 2014

All Science Journal Classification (ASJC) codes

  • General Chemistry
  • General Chemical Engineering
  • Computer Science Applications


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