Fe_3Al/Al_2O_3纳微米复合材料的界面电子结构研究

Study on the Interface Electron Structures of Fe_3Al/Al_2O_3 Nano/Micro Composite

利用EET理论计算了Al2 O3 与Fe3 Al的价电子结构及其部分晶面的电子密度。结果表明 ,两相界面的电子密度差Δρ >10 % ,界面有较大的应力。两相以一定方式取向时 ,可增强结构的稳定性。

Valence electron structures and grain plane electron density of Fe 3Al and Al 2O 3 were made based on the calculation of Empirical Electron Theory of Solids and Molecules (EET). The mismatch of grain face electron density between Al 2O 3 and Fe 3Al is larger than 10%(Δρ>10%),indicating the weak bond interface.The structure stability can be enhanced with the same special plane orientation of Al 2O 3 and Fe 3Al.