相界面电子结构
(1. 山东大学 材料液态结构及其遗传性教育部
重点实验室， 济南 250061;
2. 山东大学 工程陶瓷山东省重点实验室，济南 250061;
3. 济南大学 材料科学与工程学院， 济南 250022)
摘 要: 分析了ZrO2的两种晶体结构（正方与单斜）中的共价键络，并根据“固体与分子经验电子理论”， 在一级近似下计算出了ZrO2陶瓷中t—m马氏体相变后存在位相关系(100)m∥(110)t界面的价电子密度。 计算结果表明， t-ZrO2中(110)t晶面上的平均价电子密度为0.003720nm-2， m-ZrO2中(100)m晶面上的平均价电子密度为0.003617nm-2， 两者相差仅2.77%， 可见ZrO2的马氏体相变后m-ZrO2与t-ZrO2的相界面上的平均价电子密度是连续的， 表明余氏理论和程氏理论对无机非金属材料也是适用的。
关键字: ZrO2； 陶瓷；界面； 相变； 电子密度
（1. Key Lab of Liquid Structure and Heredity of Materials, Ministry of Education, Shandong University, Ji′nan 250061, China;
2. Key Lab of Engineering Ceramics of Shandong Province,
Shandong University,Ji′nan 250061, China;
3. College of Materials Science and Engineering, Ji′nan University,
Ji′nan 250022, China）
Abstract:The covalence bonds in both tetragonal and monoclinic of ZrO2 were analyzed and the valence electron densities of interface (100)m∥(110)t that has phase relationship after t—m martensite occurred in ZrO2 were calculated at one-level approximation according to the method of Empirical Electron Theory of Solids and Molecules. The results show that the average valence electron density of (110)t in t-ZrO2 is 0.003720nm-2 and the value of (100)m in m- ZrO2 is 0.003617nm-2, both are different to a degree of 2.77%. So the average valence electron density of interface (100)m∥(110)t after t-m martensite occurred in ZrO2 is consecutive.
Key words: ZrO2; ceramics; interface; phase transformations; electron density
