Thermodynamic assessment of the Zr-N system
Thermodynamic assessment of the Zr-N system
复制标题
Zr-N 体系的热力学评估
DOI：
10.1016/j.jallcom.2003.10.051
复制
发表时间：
2004-06-30
影响因子：
6.2
通讯作者：
Zhang, WJ
中科院分区：
文献类型：
--
作者：
Ma, XY;Li, CR;Zhang, WJ
在(Ti,Zr)N在涂层中的应用的推动下，通过相图计算(CALPHAD)技术优化了Zr-N的二元相图。亚晶格模型Zr-1(N, Va)(0.5)、Zr-1(N, Va)(3)和Zr-1(N, Va)(1)分别用于描述终端解(alphaZr)、(betaZr)和复合解ZrNgamma。假定液体溶液相是替代溶液。在描述气相行为时，尤其是在高压下，需要考虑氮气的逸度。基于现有的实验数据和密度泛函理论（DFT）计算结果，优化了Zr-N体系的一致热力学数据集。给出了 Zr-N 二元系统的完整 T-x 相图。计算结果与实验吻合较好。 (C) 2003 Elsevier B.V. 保留所有权利。
Motivated by the application of (Ti, Zr)N in the coating layer, the binary phase diagram of Zr-N is optimized by the calculation of phase diagram (CALPHAD) technique. The sublattice model Zr-1(N, Va)(0.5), Zr-1(N, Va)(3), and Zr-1(N, Va)(1) are used to describe the terminal solutions (alphaZr), (betaZr), and the compound solution ZrNgamma, respectively. The liquid solution phase is assumed to be a substitutional solution. The fugacity of nitrogen is considered when describing the behavior of the gas phase, especially with high pressure. Based on the experimental data available and density functional theory (DFT) calculation results, a consistent thermodynamic data set for Zr-N system is optimized. The complete T-x phase diagram for the Zr-N binary system is presented. The calculation results agree well with experiments. (C) 2003 Elsevier B.V. All rights reserved.