Calphad-type assessment of the Fe-Nb-Ni ternary system

被引：40
|
作者：
Mathon, Muriel [1 ]
Connetable, Damien [1 ]
Sundman, Bo [1 ]
Lacaze, Jacques [1 ]
机构：
[1] ENSIACET, UMR CNRS UPS INPT 5085, CIRIMAT, F-31077 Toulouse 4, France
来源：
CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY | 2009年 / 33卷 / 01期
关键词：
Fe-Nb-Ni system; Assessment; Ab-initio; Magnetism; CALPHAD; TOTAL-ENERGY CALCULATIONS; MAGNETIC-PROPERTIES; THERMODYNAMIC EVALUATION; ELECTRONIC-STRUCTURE; PHASE-EQUILIBRIA; LAVES PHASE; STABILITY; ALLOYS; IRON; CR;
D O I：
10.1016/j.calphad.2008.10.005
中图分类号：
O414.1 [热力学];
学科分类号：
摘要：
This paper presents a Calphad-type thermodynamic database for the Fe-Nb-Ni system. The stable phases in this tertiary system are liquid, fcc-A1, bcc-A2, C14 Laves, D0a, D8(5) and L1(2)-fcc but we took also into account the C15 Laves and the metastable D0(22) phase because of their engineering interest. Available optimizations of the unary and binary systems were selected from the literature with the constraint that the Gibbs energy descriptions Must be compatible. The only amendment needed to the selected assessments concerned the parameters for the D85 in the Fe-Nb system. In addition, ab-initio calculations have been performed using the VASP in order to help with estimating enthalpies of fort-nation of some binary end members of the intermetallic compounds. The optimization of the Fe-Nb-Ni ternary system was performed using mostly experimental data available in the literature. (C) 2008 Elsevier Ltd. All rights reserved.
引用
收藏
页码：136 / 161
页数：26
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