Mo改善TiC/Fe金属陶瓷界面润湿机理的价电子理论分析

Analysis of the Improvement of TiC/Fe Interfacial Wettability Mechanism by Valence Electron Theory

本文以固体与分子经验电子理论(EET)为基础,通过建立添加Mo的TiC/Fe金属陶瓷复合材料的结构模型,计算了Mo的添加对TiC颗粒的包覆相(Ti1-xMox)C价电子结构以及陶瓷相/α-Fe相界面价电子结构的影响。结果发现:Mo的加入使陶瓷相的最强共价键nA增强、陶瓷相与α-Fe相之间界面电子密度增加,有利于α-Fe相对陶瓷相的润湿改善,初步分析了这种微观电子结构的变化与宏观润湿性之间的关系。

Based on the Empirical Electron Theory （EET） of solids and molecules, and through building the structure model of TiC/Fe cer- mets which adding Mo, the valence electron structure（VES） of the rim phase--（Ti1-Mox）C and the interface valence electron structure between ceramic phases and α-Fe were calculated. The results indicated that the covalent electrons on the strongest bond in ceramic phases （nA） and the interface electron density between ceramic phases and α-Fe in TiC/Fe cermets which adding 1Mo increased, the wettability of α-Fe on ceramic phases0 was improved, and the relationship between this change of the microcosmic electron structure and macroscopical wettability was analysed.