ZrO2-TiO2二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 ZrO_2-TiO_2 BINARY SYSTEM

为获得与实验数据有很好自洽性的ZrO-TiO_2系相图,在评估ZrO_2-TiO_2系现有的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α-ZrO_2,β-ZrO_2,γ-ZrO_2,β-(Zr,Ti)_2O_4,α-(Zr,Ti)_2O_4,ZrTi_2O_6,金红石型TiO_2和液相分别采用了置换溶液模型以及化合物能量模型进行了处理。计算结果与相图的大部分最新的实验结果在误差范围内吻合较好。

In order to obtain a good ZrO2-TiO2 system phase diagram according with experimental data well, the existing phase diagram and thermodynamic data of ZrO2-TiO2 system were assessed, and the improved phase diagram was calculated and optimized by using CALPHAD technology and some compounds with argument were analyzed. The existing phase diagram and thermodynamic data of ZrO2-TiO2 system were assessed, and the improved phase diagram was calculated and optimized by using CALPHAD technology. In the calculation, the phases α-ZrO2, β-ZrO2, γ-ZrO2, β-（Zr, Ti）2o4, α-（Zr, Ti）2o4, ZrTi2o6, rutile-TiO2 and liquid were treated with substitutional solution model and phases energy model, respectively. The calculated results are in good agreement with most of the latest experimental data reported recently within the error.