THERMODYNAMIC MODELING OF THE Sc-Zn SYSTEM COUPLED WITH FIRST-PRINCIPLES CALCULATION

被引：11
|
作者：
Tang, C. [1 ,2 ]
Zhou, P. [1 ,2 ]
Zhao, D. D. [1 ,2 ]
Yuan, X. M. [1 ,2 ]
Tang, Y. [1 ,2 ]
Wang, P. S. [1 ,2 ]
Hu, B. [1 ,2 ]
Du, Y. [1 ,2 ]
Xu, H. H. [1 ,2 ]
机构：
[1] Cent S Univ, State Key Lab Powder Met, Changsha 410083, Hunan, Peoples R China
[2] Cent S Univ, Sci Ctr Phase Diagram & Mat Design & Manufacture, Changsha 410083, Hunan, Peoples R China
来源：
JOURNAL OF MINING AND METALLURGY SECTION B-METALLURGY | 2012年 / 48卷 / 01期
基金：
中国国家自然科学基金;
关键词：
Sc-Zn system; Thermodynamic calculation; First-principles calculation; CALPHAD; TOTAL-ENERGY CALCULATIONS; ALLOYS;
D O I：
10.2298/JMMB110909017T
中图分类号：
TF [冶金工业];
学科分类号：
0806 ;
摘要：
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.
引用
收藏
页码：123 / 130
页数：8
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