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本文提出了一种计算铬尖晶石阳离子占位稳定能的物理模型,它的理论基础是经典力学和量子力学,这种模式包括了晶体场理论和分子轨道理论.由此,笔者计算了铬尖晶石各阳离子在八面体和四面体位置的占位稳定能,讨论了铬尖晶石中阳离子的占位次序并对其正分布、反分布和混合分布稳定能进行了理论计算.计算结果均能与实验测量值吻合.本文提出的理论计算模式可用于离子键型晶体的研究.
In this paper, a physical model for calculating the stablity of chromium spinel cation occupying sites is proposed. Its theoretical basis is classical mechanics and quantum mechanics. This mode includes the crystal field theory and molecular orbital theory. Therefore, The stabilities of the spinel cations in octahedral and tetrahedral sites are discussed. The order of the cations in the chromite spinel is discussed and the theoretical calculations of the positive and negative distributions and the stability of the mixture distribution are carried out. Which can be in good agreement with the experimental measurements.The theoretical calculation model proposed in this paper can be used for the study of ion-bonding crystals.