论文部分内容阅读
共价电子分布对无机共价晶体的本征硬度具有决定性的作用.以鲍林的共价键距公式及经验电子理论为基础,构建了计算共价晶体硬度的新模型.比较实验值及其他理论计算结果表明,该模型可以有效地预测无机共价晶体的硬度.经极化修正后的共价键能可以作为联系晶体电子结构和宏观硬度的一个内在标度.对键能的简单数学处理就可将该模型拓展到多组元/多键络体系.研究还发现共价键的空间分布对无机晶体的硬度具有较大影响.
The covalent electron distribution plays a decisive role in the intrinsic hardness of inorganic covalent crystals.Based on Pauling’s covalent bond distance formula and empirical electron theory, a new model for calculating the hardness of covalent crystals is constructed.Compared with the experimental values and other Theoretical calculations show that this model can effectively predict the hardness of inorganic covalent crystals.The polarization-modified covalent bond energy can be used as an internal scale for the relationship between crystal structure and macroscopic hardness.The simple mathematical treatment of bond energy The model can be extended to multi-component / multi-bond system.The study also found that the spatial distribution of covalent bond has a greater impact on the hardness of inorganic crystals.