材料硬度与键合性质关系分析

基于密度泛函第一性原理方法,在广义梯度近似计算条件下获得了多种典型晶体材料的晶体结构和弹性的参数,以imu。nek A.理论小组硬度计算模型为基础,着重分析了晶体硬度与体弹模量B、剪切模量G之间的关系,澄清了难压缩与超硬之间的关系;通过对晶体的键密度和键布居等信息的分析,提出了理论硬度计算模型中的一个改进,并定性预测了化合物晶体成为超硬材料的基本特征,为今后新型超硬材料的理论预测和实验合成提供了重要参考。

Analysis on Material Hardness and Bonding Properties

Based on first principle method of the density functional theory and under the condition of the generalized gradient approximation calculation, a variety of typical crystal structure and elastic parameters are obtained. By the hardness calculation model of simunek A. theory group, relationship between bulk modulus and shear modulus is mainly analyzed, so the relationship between super-hardness and difficult compression is clarified. Through analysis on the crystal key density and key population information, a theory of hardness calculation model has been improved, which is used to predict basic characteristics that the compounds become super-hard materials. All of this provides important reference for the super-hard material theoretical prediction and experimental synthesis in the future.