ZrC1-xNx固溶体的价电子结构与性能  

Valence Electron Structure and Properties of the ZrC_(1-x)N_x Solid Solution

作　　者：李金平[1] 孟松鹤[1] 韩杰才[1] 张幸红[1] 罗晓光[1] 

机构地区：[1]哈尔滨工业大学,黑龙江哈尔滨150001

出　　处：《稀有金属材料与工程》2008年第6期980-983,共4页Rare Metal Materials and Engineering

基　　金：国家自然科学基金重点资助项目(90505015)

摘　　要：为了预测ZrC1-xNx固溶体的性能,根据固体与分子经验电子理论(EET),对该固溶体相进行了价电子结构分析;采用键距差(BLD)方法,计算了固溶体相中的最强键共价电子数、共价键电子数百分比、最强键键能、熔点等,并分别与ZrC、ZrN基体的价电子结构进行比较。结果表明,ZrC与ZrN相互溶入后,非金属原子的杂阶没有变化,但ZrC1-xNx固溶体中Zr原子的杂阶、最强键上共价电子数、共价键电子数百分比、最强键键能以及熔点均随x值变化而变化。随着x值的增加,Zr原子的杂阶从B11上升到B13,最强键上共价键数、最强键键能、熔点逐渐下降,而共价键数百分比逐渐上升,表明固溶体硬度、韧性、结合能、熔点、导电性能逐渐减小,而强度却逐渐增加。The ZrC1-xNx permutation solid solutions have been prepared by hot-pressing of ZrC and ZrN ceramics in order to forecast the their properties. The valence electron structures have been analyzed on the base of a empirical electron theory （EET） of solids and molecules. The valence electron numbers of each bond in the solid solutions have been calculated using a bond length difference （BLD） and the parameters of valence electron structure of the solid solutions have been compared with the ZrC and ZrN matrix. The results showed that, when the ZrC and ZrN dissolved each other, tile hybridization levels of the nonmetal atoms are invariable, and the other parameters changed. With the x value rises, the hybridization levels of the zirconium atoms rise form B 11 to B 13, the electron amount, and the bond energy on the strongest bond, and the melting points, all decrease, while the percentage of the covalent bond numbers increase, indicating the decreases of hardness, bond energy and toughness, and the increase of strength,

关 键 词：ZrC1-xNx固溶体 EET理论 BLD 价电子结构 性能 

分 类 号：TG111[金属学及工艺—物理冶金]