HfC1-xNx固溶体的价电子结构与性能

Valence Electron Structure and Properties of HfC1-xNx Solid Solutions

摘要:

为了预测HfC1-xNx固溶体的性能，根据固体与分子经验电子理论（EET），对这类固溶体相进行了价电子结构分析，并分别与HfC，HfN基体进行比较。结果表明，HfC与HfN相互溶入后，非金属原子的杂阶保持不变，而Hf原子的杂阶从B11逐渐上升到B16；随着x值的增加，最强键上共价电子数、最强键键能、熔点都是逐渐下降，而共价电子总数百分比逐渐上升，表明固溶体的硬度、韧性、结合能、熔点逐渐减小，而强度却增加。

Abstract:

To forecast the properties of the HfC1-xNx solid solutions, their valence electron structures were analyzed and compared with those of the HfC and HfN matrix on the base of the empirical electron theory (EET) of solids and molecules. The results showed that, when the HfC and HfN dissolved each other, the step numbers of two nonmetallic atoms (C and N) were invariable, and the step number of Hf element increased form B11 to B16. With the x value increasing, the covalent electron amount and the bond energy on the strongest bond and the melting point, all dropped gradually, while the percentage of total covalent bond number increased, indicating that the hardness, bond energy, melting point and toughness decreased, and the strength increased.