HfCx缺位陶瓷的价电子结构与性能

Valence Electron Structure and Properties of HfCx absent Ceramics

摘要:

HfC在制备或服役过程中易出现C的缺位生成HfCx缺位固溶体，为了预报该固溶体的宏观性能，采用固体与分子经验电子理论（EET），对缺位固溶体的价电子结构进行分析，并与HfC基体进行比较。结果表明，随着x值的减小，即C原子缺位的增加，HfCx固溶体的晶胞常数逐渐缩小，最强共价键数、最强共价键键能、共价键数百分比逐渐减小，表明硬度、强度、结合能、熔点都逐渐下降；金属性逐渐增加，固溶体的韧性、导电性能、烧结性能逐渐改善。

Abstract:

The HfCx absent solid solutions are formed easily resulting from C absence when HfC is being prepared or used. To forecast HfCx macroscopical properties, the valence electron structure of the absent solid-solutions with different x value was analyzed based on solid and molecule empirical theory (EET), and compared with that of the HfC matrix. The results shows that with the decrease of x value, i.e. the increase of the carbon atom absence, the crystal cell constant of the HfCx solid solutions decreased gradually; the number and the bond energy of the max covalent bond and the covalent bond number percent decreased gradually, too. This shows that the hardness, strength, bond energy and melting point were all decreased little by little; while, the toughness, conductivity and sintering properties were improved by degrees.