Combined ab-initio and experimental assessment of A1-xBxC mixed carbides

被引：26
|
作者：
Markstrom, Andreas [1 ]
Andersson, David [2 ]
Frisk, Karin [1 ]
机构：
[1] Swerea KIMAB AB, Alloy Design Dept, SE-10216 Stockholm, Sweden
[2] Royal Inst Technol, Dept Mat Sci & Engn, SE-10044 Stockholm, Sweden
来源：
CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY | 2008年 / 32卷 / 04期
关键词：
Calphad; Ab-initio; Excess energy; Mixed carbides; Thermodynamic modelling;
D O I：
10.1016/j.calphad.2008.07.014
中图分类号：
O414.1 [热力学];
学科分类号：
摘要：
The excess energies for A(1-x)B(x)C mixed carbides (where A and Bare metals) have been calculated using ab-initio calculations, for 14 systems. A thorough comparison has been made with experimentally assessed excess energies. The comparison shows that conventional ab-initio calculations applied to rather simple structural models can be used to predict the sign, magnitude and symmetry of the excess energy for A(1-x)B(x)C mixed carbides. The calculated excess energies have also successfully been used to describe several AC-BC systems where the experimental information does not give a unique determination of the excess energy in traditional CALPHAD modelling. The systems that have been studied are CrC-TiC, HfC-NbC, HfC-TaC, HfC-TiC, HfC-VC, NbC-TaC, NbC-VC, NbC-ZrC, TaC-VC, TaC-ZrC, TiC-VC, TiC-ZrC and VC-ZrC. (C) 2008 Elsevier Ltd. All rights reserved.
引用
收藏
页码：615 / 623
页数：9
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