ZrO_2系纳米固溶体粉末晶格常数与成分关系的理论研究

Theoretical study for lattice constant of nanosize ZrO_2solid solution powders

氧化物的晶格常数是材料研究和运用的一个重要的参数。从理论上预测氧化物固溶体的晶格常数是材料学家从理论上研究物性参数的方法之一。我们给出了一个表达式用来计算立方纳米固溶体晶格常数与组成固溶体成分的关系。将理论推导出计算纳米氧化物固溶体的晶格常数的公式运用于ZrO2系ZrO2-Gd2O3、ZrO2-Fe2O3、ZrO2-Y2O3、ZrO2-Al2O3、ZrO2-Y2O3-NbO2、ZrO2-Fe2O3-Al2O3、ZrO2-5%Y2O3-30%CeO2以及ZrO2-5%La2O3-30%CeO2纳米固溶体晶格常数的计算,发现晶格常数随固溶体成分变化与用湿化学方法制备的立方ZrO2系纳米固溶体晶格常数实验结果基本一致。误差分别不大于0.3%、3.4%、1.2%、0.6%、1.7%、1.7%、1.7%、2.1%。同时运用此公式计算了ZrO2系非纳米固溶体的晶格常数,发现随颗粒细化,ZrO2系固溶体的晶格常数没有明显的变化。

Lattice constant of oxide is a major factor for synthesis and application of materials. Usually, theoretic simulation is one of a customary method for the materials research. We give an equation for calculating the lattice constant of nanosize ZrO2 system solid solution powders. The equation is depended on the composition of the oxides solid solution only. The computational results are corresponding to the experimental data by wet chemical synthesis for ZrO 2-Gd2O3、ZrO2-Fe2O3、ZrO2-Y2O3、ZrO2-Al2O3、ZrO2-Y2O3-NbO2、ZrO2-Fe2O3-Al2O3、ZrO2-5%Y2O3-30%CeO2 and ZrO2-5%La2O3-30%CeO2. The error rate is not bigger than 3.4% for all nano ZrO2 based solid solutions.