利用固体与分子经验电子理论(EET)对Fe3Al的两种晶体结构:03和B2的滑移能进行了计算,结果表明B2结构在室温下具有较低的滑移能,在较小的能量作用下,B2结构优先滑移,这预示B2结构具有较好的塑性.据此对D03结构的Fe3Al进行有序度截留(淬火处理)研究.截留后B2结构的Fe3Al材料的加工性能发生了显著变化,抗压强度和硬度下降.本文对比研究了D03和B2型Fe3Al价电子结构及其力学性能的关系,发现价电子结构与力学性能之间存在很好的相关性.
Based on the empirical electron theory (EET) of solids and molecules, the glide energies of two structures (D03-type and B2-type) of Fe3Al were calculated firstly. The result shows the glide energy of B2-type Fe3Al is less than that of D03-type Fe3Al. When the less work is done, the B2-type Fe3Al can preferentially slip. It predicts B2 structure has better ductility than D03 structure, then Fe3Al is processed by order degree interception, the results indicate a Fe3Al with an imperfectly ordered B2 structure after orderdegree intercepted has improved machinability properties deeply, the hardness and compressive strength decrease simultaneously. According to the study, relationships of valence electron structures of two structures and mechanical properties have been set up.The results obtained well conform to the experimental data.
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