%0 Journal Article
%T Thermodynamic modeling of the Sc-Zn system coupled with first-principles calculation
%A Tang C.
%A Zhou P.
%A Zhao D.D.
%A Yuan X.M.
%J Journal of Mining and Metallurgy, Section B : Metallurgy
%D 2012
%I Technical Faculty, Bor
%R 10.2298/jmmb110909017t
%X 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.
%K Sc-Zn system
%K thermodynamic calculation
%K first-principles calculation
%K CALPHAD
%U http://www.doiserbia.nb.rs/img/doi/1450-5339/2012/1450-53391200017T.pdf