高压相立方氮化物的硬度预测

Hardness Prediction of the Cubic Nitride Compounds

硬度是一个复杂的物理量,用第一性原理难以描述,我们基于固体硬度等于单位面积上所有键对压头的抵抗力之和的观点,从化学键理论出发定义了物质的硬度。本文利用复杂晶体的化学键理论计算了立方氮化物高压相的化学键参数,结果表明这些氮化物具有高的共价成键特性。利用硬度的化学键理论预测了立方氮化物高压相的硬度,通过与实验值的比较说明了结果的合理性。

Hardness is too complex to be described by first-principle. From the viewpoint of the chemical bond, hardness is defined as the sum of resistance of each bond per unit area to indenter. Using the chemical bond theory of dielectric description, the chemical bond parameters of the nitride compounds were calculated. The results show that they have a high covalent character. The hardness theory was applied to predict the hardness of the cubic nitride compounds. The calculated results are reasonable by comparing with the values from the references.