【摘要】 基于第一原理密度泛函理论,采用平面波赝势方法计算了立方结构γ-ZrO2的总能量-体积曲线,由二阶Birch固体物态方程拟合得到γ-ZrO2的平衡体积及其平衡状态下的体弹性模量。计算了γ-ZrO2晶格发生四方畸变时的c/a-能量曲线,分析了γ-ZrO2的结构稳定性。基于物态方程拟合得到的体弹性模量,对体系的体弹性波速、Debye温度、定容热容量进行了计算,分析了体系的热力学性质及O空位产生的可能原因。更多还原

【Abstract】 The total energy-volume curve of cubic γ-ZrO2 was calculated by the first-principle planewave pseudopotential method based on density functional theory framework,and the equilibrium structure and bulk modulus were derived from second order Birch equation fitting of the calculated volume-energy curve.To investigate the structural stability of γ-ZrO2,the Etot-c/a curve of tetragonally distorted cubic unit cell of ZrO2 was calculated.The sound velocity,Debye temperature and the specific heat capacity of γ-ZrO2 were calculated based on the bulk modulus derived from Birch equation fitting,and the thermodynamic properties and the possible reason of formation of O vacancy was discussed.更多还原