ZrO_2基陶瓷的t—m马氏体相变异相界面电子结构

Valence electron structure of t-m martensite phase transformation interface of ZrO_2-base ceramics

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 (10 0 ) 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 .0 0 372 0nm-2 ,m ZrO2 中 (10 0 ) m 晶面上的平均价电子密度为0 .0 0 36 17nm-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 。

The covalence bonds in both tetragonal and monoclinic of Zr O 2 were analyzed and the valence electron densities of interface (100) m∥(11 0) t that has phase relationship after t-m martensite occurred in ZrO 2 were calculated at one-level approximation according to the method of Empirical Elec tron Theory of Solids and Molecules. The results show that the average valence e lectron density of (110) t in t-ZrO 2 is 0.003 720 nm -2 and the value of (100) m in m- ZrO 2 is 0.003 617 nm -2 , both are different to a de gree of 2.77%. So the average valence electron density of interface (100) m∥(1 10) t after t-m martensite occurred in ZrO 2 is consecutive.