Thermodynamic modeling of the Sc-Zn system coupled with first-principles calculation-Reference-Cited by-同舟云学术

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

Published:2012 Issue:1 Volume:48 Page:123-130
ISSN:1450-5339
Container-title:Journal of Mining and Metallurgy, Section B: Metallurgy
language:en
Short-container-title:J min metall B Metall

Author:

Tang C.¹,Zhou P.¹,Zhao D.D.¹,Yuan X.M.¹,Tang Y.¹,Wang P.S.¹,Hu B.¹,Du Y.¹,Xu H.H.¹

Affiliation:

1. State Key Laboratory of Powder Metallurgy, Central South University, Changsha, Hunan, P.R. China + Science Center for Phase Diagram & Materials Design and Manufacture, Central South University, Changsha, Hunan, P.R. China

Abstract

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.

Publisher

National Library of Serbia

Subject

Materials Chemistry,Metals and Alloys,Mechanics of Materials,Geotechnical Engineering and Engineering Geology

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