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

Bi Cheng Zhou, Shunli Shang, Zi-kui Liu

Research output: Contribution to journalArticle

12 Citations (Scopus)

Abstract

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
Volume46
DOIs
StatePublished - Jan 1 2014

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Thermodynamics
Ternary systems
Thermodynamic properties
Liquids
Temperature

All Science Journal Classification (ASJC) codes

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

Cite this

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abstract = "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.",
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