本文利用量子化学理论方法研究了含有不同金属（M=Y，Mg和Al）掺杂的ZrO2陶瓷体系的电子能谱和不同原子的局域态密度，并结合实验分析探讨了掺杂下的电子导电和离子导电行为．研究表明，Al掺杂体系费米能级附近的能隙较小，因而其电子导电能力强；而Al与O的结合较强，使O空位形成能加大，表现出其离子导电性弱．而Y掺杂与Al掺杂的情形相反，Y掺杂导致了较强的离子导电性，但电子导电性较弱．Mg掺杂的影响介于二者之间．以上结果与文献报道及经验一致．
In the ZrO2 ceramic systems doped with different oxides (Y2O3, MgO and Al2O3), the electronic energy spectroscopy and local density of states were calculated by a
theoretical quantum chemical method, and compared with the behaviors of electronic and ionic conduction. The results showed that for the system doped with Al2O3,
the energy gap near the Fermi energy level becomes smaller, so that the electronic conduction increases; the binding energy between Al and O atom increases, which
enhances the energy for vacancy migrating, the ionic conduction decreases. On the contrary, the systems doped with Y2O3 show a large
ionic conduction, but a weaker electronic conduction. The effect of MgO is just between above two systems. The mentioned results agree with that of references and experiments.
参考文献
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