Thermodynamic modeling of Cr-Nb and Zr-Cr with extension to the ternary Zr-Nb-Cr system

被引：38
|
作者：
Lu, Hai-Jin [1 ]
Wang, Wen-Bo [1 ]
Zou, Nan [1 ]
Shen, Jian-Yun [2 ]
Lu, Xiao-Gang [1 ]
He, Yan-Lin [1 ]
机构：
[1] Shanghai Univ, Sch Mat Sci & Engn, Shanghai 200072, Peoples R China
[2] Gen Res Inst Nonferrous Met Beijing, Beijing 100088, Peoples R China
来源：
CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY | 2015年 / 50卷
关键词：
First-principles calculations; CALPHAD; TOTAL-ENERGY CALCULATIONS; ELECTRONIC-STRUCTURE; PHASE-STABILITY; LAVES PHASES; 1ST-PRINCIPLES; ALLOYS;
D O I：
10.1016/j.calphad.2015.06.002
中图分类号：
O414.1 [热力学];
学科分类号：
摘要：
The total energies of Laves phases in the Cr-Nb and Zr-Cr systems have been calculated by the pseudo-potential VASP code with a full relaxation of all structural parameters. The special quasirandom structures (SQSs) have been constructed and their total energies have been calculated by the VASP code to predict the enthalpies of mixing for bcc and hcp solid solution phases. The phonon calculations for the C14 and C15 Laves phases have been performed to analyze the phase stability at elevated temperatures. The experimental study on the Zr-Cr system has been carried out at different temperatures to determine the phase boundaries. Based on these results, thermodynamic models of Cr-Nb and Zr-Cr with extension to the ternary Zr-Nb-Cr systems have been developed in this work by using the CALPHAD approach. (C) 2015 Elsevier Ltd. All rights reserved.
引用
收藏
页码：134 / 143
页数：10
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