Journal of Mining and Metallurgy. Section B: Metallurgy (Jan 2012)

Thermodynamic modeling of the Sc-Zn system coupled with first-principles calculation

  • Tang C.,
  • Zhou P.,
  • Zhao D.D.,
  • Yuan X.M.,
  • Tang Y.,
  • Wang P.S.,
  • Hu B.,
  • Du Y.,
  • Xu H.H.

DOI
https://doi.org/10.2298/JMMB110909017T
Journal volume & issue
Vol. 48, no. 1
pp. 123 – 130

Abstract

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The Sc-Zn system has been critically reviewed and assessed by means of CALPHAD (CALculation of PHAse Diagram) approach. By means of first-principles calculation, the enthalpies of formation at 0 K for the ScZn, ScZn2, Sc17Zn58, Sc3Zn17 and ScZn12 have been computed with the desire to assist thermodynamic modeling. A set of self-consistent thermodynamic parameters for the Sc-Zn system is then obtained. The calculated phase diagram and thermodynamic properties agree well with the experimental data and first-principles calculations, respectively.

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