THERMODYNAMIC MODELING OF THE Na-X (X = Si, Ag, Cu, Cr) SYSTEMS

被引：9
|
作者：
Hao, D. [1 ]
Bu, M. [1 ]
Wang, Y. [1 ]
Tang, Y. [1 ]
Gao, Q. [1 ]
Wang, M. [1 ]
Hu, B. [1 ]
Du, Y. [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 & Mfg, Changsha 410083, Hunan, Peoples R China
来源：
JOURNAL OF MINING AND METALLURGY SECTION B-METALLURGY | 2012年 / 48卷 / 02期
基金：
中国国家自然科学基金;
关键词：
Na-X; (X; Si; Ag; Cu; Cr; Phase diagram; CALPHAD; First-principles calculations; TOTAL-ENERGY CALCULATIONS; WAVE BASIS-SET; DAS VERHALTEN; LIQUID-SODIUM; SILICON; METALS; RAY; MN; SOLUBILITY; DIAGRAM;
D O I：
10.2298/JMMB120113024H
中图分类号：
TF [冶金工业];
学科分类号：
0806 ;
摘要：
The Na-X (X = Si, Ag, Cu, Cr) systems have been critically reviewed and modeled by means of the CALPHAD approach. The two compounds, NaSi and Ag2Na, are treated as stoichiometric ones. By means of first-principles calculations, the enthalpies of formation at 0 K for the LT-NaSi (low temperature form of NaSi) and Ag2Na have been computed to be -5210 and -29821.8 Jmol(-1), respectively, with the desire to assist thermodynamic modeling. One set of self-consistent thermodynamic parameters is obtained for each of these binary systems. Comparisons between calculated and measured phase diagrams show that most of the experimental information can be satisfactorily accounted for by the present thermodynamic descriptions.
引用
收藏
页码：273 / 282
页数：10
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