利用分子模拟技术评价了含Cr~(3+)和La~(3+)杂质的t-ZrO_2晶体缺陷的性质。在推导、拟合和验证计算模型的势能参数,以及建立合适的体系模型后,研究了t-ZrO_2晶体的内在缺陷和外来缺陷的性质,预测出:La~(3+)较Cr~(3+)容易掺入t-ZrO_2晶体中;在本研究范围内缺陷簇[La′_(Zr)·V(?)_O·La′_(Zr)]~×最容易生成;La~(3+)掺杂到t-ZrO_2晶体后将阻止Cr~(3+)的进入。 The molecular simulation technique was used to evaluate the properties of t-ZrO 2 crystal defects containing Cr 3+ and La 3+ impurities. After deducing, fitting and verifying the potential energy parameters of the computational model and establishing a suitable system model, the intrinsic and extrinsic defects of the t-ZrO_2 crystal were investigated. The results show that La 3+ is more effective than Cr 3+ +) Is easy to be doped into t-ZrO 2 crystal. In the range of this study, the defect cluster La_ (Zr) V (O_O_ La_ (Zr)] ~ ) Doping into the t-ZrO 2 crystals will prevent the entry of Cr 3+.