NiO-TiO_2二元系的热力学参数优化与相图计算

Optimization of Thermodynamic Parameters and Calculation of Phase Diagram of NiO-TiO_2 Binary System

为获得与实验数据有较好自洽性的NiO-TiO2系相图,在评估NiO-TiO2系现有相图和热力学数据的基础上,采用CALPHAD技术进行了相图的优化计算,并对一些存在分歧的相进行了分析.对液相、NiO固溶体、Spinel相(尖晶石相)和NiTiO3,分别采用置换溶液模型和化合物能量模型进行处理,推导得到了一套自洽的,能够很好地拟合大部分实验相图和热力学数据的热力学参数.

In order to obtain an assessed NiO-TiO2 system phase diagram which corresponds with the experimental data well,the existing phase diagram and thermodynamic data of NiO-TiO2 system were assessed,and the phase diagram was calculated and optimized by using CALPHAD technology,and some compounds with argument were discussed.In this calculation,the liquid phase,spinel,NiO(solution),rutile TiO2 and NiTiO3 were treated with substitutional solution model and compound energy model,respectively.A self-consistent set of the optimized thermodynamic parameters had been derived,which was in better agreement with most of the experiments.