碳化物价电子结构及其界面电子密度分析  

Analysis of Valence Electron Structure and Interface Electron Density of Carbide

作　　者：孙家涛[1] 范润华[1] 刘冰[1] 陈云[1] 尹衍升 

机构地区：[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

出　　处：《人工晶体学报》2004年第3期316-319,共4页Journal of Synthetic Crystals

基　　金：国家自然科学基金 ( 5 0 2 42 0 0 8)资助

摘　　要：运用固体与分子经验电子理论计算了六种过渡金属碳化物 (MC)的价电子结构及其部分低指数晶面的电子密度。计算结果表明 :MC最强键为最近邻M—C键 ,相邻 (111)面间以最强键结合 ,滑移困难。通过对NiAl和MC的不同晶面的共价电子密度的分析发现 :(110 ) NiAl和 (10 0 ) MC在一级近似范围内基本上保持连续 ;采取适当的制备工艺 ,使复合材料中存在尽可能多的 (110 ) NiAl//(10 0 ) MC。Based on the empirical electron theory of solids and molecules, valence electron structure of transition-metal carbides(MC) and electron density along interface of carbide/nickel aluminde composites were determined. The results indicate that it is difficult for MC to slide along (111) plane owing to the strongest bond, i.e. nearest M—C bond. Comparing the covalent electron density of MC with NiAl at different crystal planes, it is found that the electron density along the interface (110)_(NiAl)//(100)_(MC) is basically consistent in first-class approximation; the mechanical properties of NiAl/MC composites may be increased through properly utilizing in-situ processing to achieve more (110)_(NiAl)//(100)_(MC) interfaces in composites.

关 键 词：碳化物 价电子结构 界面 MC 复合材料 计算方法 原位复合技术 

分 类 号：O612.4[理学—无机化学]