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结合第一性原理和热动力学方法模拟计算得到不同温度和氧分压条件下ZrO2晶体本征点缺陷的形成能,讨论了各种点缺陷的形成能随Fermi能级变化的规律。在常温低氧分压条件下,随着Fermi能级从0变化到5.40eV,最稳定的点缺陷依次出现的顺序为V..O3、O×i和V’’’’Zr,在Fermi能级接近价带顶区域的主要缺陷类型是VO和Oi。在其它温度和氧分压条件下,点缺陷的的类型也作了详细讨论。在此基础上,计算分析得到该晶体中最稳定点缺陷类型在环境温度、氧分压和Fermi能级三维空间的分布,为分析该晶体在不同条件下可能出现的点缺陷类型提供清晰的图像及调控晶体点缺陷的形成提供参考。
The formation energy of the intrinsic point defect of ZrO2 crystal under different temperature and partial pressure of oxygen was simulated and calculated by the first principle and the thermodynamic method. The formation regularity of various point defects with Fermi level was discussed. Under the condition of low temperature partial pressure of oxygen, with the Fermi energy level changing from 0 to 5.40eV, the most stable point defects appear in order of V..O3, O × i and V "Zr, The major defect types in the level-to-valence-top region are VO and Oi. At other temperatures and partial pressure of oxygen, the types of point defects are also discussed in detail. On this basis, the distribution of the most stable point defect types in the three-dimensional space at the ambient temperature, the partial pressure of oxygen and the Fermi level is calculated and analyzed, providing a clear image for analyzing the types of point defects that may occur under different conditions And to control the formation of crystal point defects.