磷酸钇晶体物理性质及本征缺陷的研究

摘要

The physical properties and intrinsic defects of YPO4 crystal were studied by computer simulations with the GULP software.The calculated results show that the crystallographic data coincide well with the experiment results by using the existing potential parameters.The relaxed fitting strategy shows the YPO4 crystal has the most energy of strain resistance in c axis.The thermodynamic calculations and results show the contribution of the vibrational entropy to the intrinsic point defect formation energies can not be ignored under high temperature.The calculated results of defect formation energies indicate that the oxygen vacancy and the oxygen Frenkel disorders are formed more easily.%运用GULP软件并采用已有的势参数计算了理想YPO4晶体的物理性质和本征缺陷,得到的晶体结构参数与实验结果基本吻合.根据计算得到的力学性质表明,YPO4晶体在(100)方向的抗应变能力最强.对YPO4晶体的热学性质的计算结果表明,不能忽略在高温条件下振动熵对YPO4晶体本征点缺陷形成能的影响.由本征点缺陷形成能的计算结果得知氧空位和氧的弗伦克尔缺陷在晶体中相对容易形成.