Mechanical Properties of ZrO2 Polymorphs Calculated by First Principles

作者：Feng Jing^*; Wang Xiaoyan; Ren Xiaorui; Wu Ruifen; Huang Zuocai; Zhou Rong; Pan Wei

来源：Rare Metal Materials and Engineering, 2011, 40: 582-585.

• zirconia
• energy
• mechanical properties
• first principles

The energies of zirconia polymorphs of cubic, tetragonal and monoclinic phase were studied by density functional theory (DFT). By analyzing the relation between energies and volumes, the results show the monoclinic phase has the lowest energy at low temperature and it is stabilized in a long range of temperature. However, the t-ZrO2 and c-ZrO2 are transformed by the thermal expansion and stress in the system. The elastic constant of zirconia polymorphs were calculated using the stress-strain effect. The mechanical properties like bulk modulus, Young's modulus and shear modulus were calculated by Voigt-Reuss-Hill theory and they are in good agreement with the experimental values. The results show the modulus of the monoclinic phase is lower than that of other phases. The reason may be the declined density of the monoclinic phase, which would cause the sparse array and weak bond in the monoclinic phase.

• 出版日期2011-6
• 单位清华大学; 昆明理工大学