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利用计算机模拟技术和经验参数化方法,通过对镁铝尖晶石(MgAl2O4)晶体结构、晶格形成能及本征缺陷形成能的计算,论证了镁空位V2-O和少量的Al+Mg是MgAl2O4中的本征Mg、氧空位V2+点缺陷.并指出其会以[V2-O]空位对和[V2-Mg]的形式实现电荷补偿.Mg-2Al+Mg-V2+
By means of computer simulation and empirical parametrization, magnesium vacancy V2-O and a small amount of Al + Mg are demonstrated through the calculation of crystal structure, lattice formation energy and formation energy of intrinsic defects of MgAl2O4 The intrinsic Mg in MgAl2O4 and the V2 + point defect of oxygen vacancy indicate that it will compensate the charge in the form of [V2-O] vacancy pairs and [V2-Mg] .Mg-2Al + Mg-V2 +