Thermodynamic evaluations and optimizations of binary Mg-light Rare Earth (La, Ce, Pr, Nd, Sm) systems

被引：70
|
作者：
Kang, Youn-Bae [2 ]
Jin, Liling [1 ]
Chartrand, Patrice [1 ]
Gheribi, Aimen E. [1 ]
Bai, Kewu [3 ]
Wu, Ping [3 ]
机构：
[1] Ecole Polytech, Ctr Rech Calcul Thermochim, Montreal, PQ H3C 3A7, Canada
[2] Pohang Univ Sci & Technol, Grad Inst Ferrous Technol, Pohang 790784, South Korea
[3] Inst High Performance Comp, Singapore 138632, Singapore
来源：
CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY | 2012年 / 38卷
基金：
加拿大自然科学与工程研究理事会;
关键词：
Magnesium-Rare Earth alloys; Thermodynamic modeling; First-principles calculations; Miedema's model; Modified Quasichemical Model; TOTAL-ENERGY CALCULATIONS; PHASE-DIAGRAMS; MODEL PREDICTIONS; MAGNESIUM SYSTEM; Y SYSTEM; GD-MG; ALLOYS; 1ST-PRINCIPLES; REGULARITIES; STABILITY;
D O I：
10.1016/j.calphad.2012.05.005
中图分类号：
O414.1 [热力学];
学科分类号：
摘要：
Mg-light Rare Earth element (RE: La, Ce, Pr, Nd and Sm) binary systems have been systematically assessed and optimized based on the available experimental data and estimated data by first-principles and Miedema's model. The optimization procedure was biased by putting an emphasis on the observed trends in the thermodynamic properties of Mg-RE phases. The Modified Quasichemical Model, which takes short-range ordering into account, is used for the liquid phase, and the Compound Energy Formalism is used for the solid solutions. Optimized model parameters have been obtained for the Gibbs energy functions of all stable phases, and the model reproduce most critically assessed experimental data. It is shown that the Modified Quasichemical Model used for the liquid alloys permits us to obtain entropies of mixing that are more reliable than those based on the Bragg-Williams random mixing model which does not take short-range ordering into account. (C) 2012 Elsevier Ltd. All rights reserved.
引用
收藏
页码：100 / 116
页数：17
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