Fe-B非晶态合金中电子转移问题的DFT研究  

Quantum Chemistry Study of Electron Transfer Between B and Fe in Fe-B Amorphous Alloy

作　　者：方志刚[1] 沈百荣[2] 范康年[2] 邓景发[2] 

机构地区：[1]鞍山钢铁学院化学工程学院应用化学系,辽宁鞍山114002 [2]复旦大学化学系,上海200433

出　　处：《化学世界》2002年第1期3-6,共4页Chemical World

基　　金：国家自然科学基金项目 ( 2 9892 16 7;2 96 730 14 )

摘　　要：利用一系列原子簇模型 Fen B2 (n=1～ 4)对 Fe- B非晶态合金的电子结构 ,用 DFT方法进行高水平的量子化学计算 ,结果表明 ,模型体系 Fen B2 (n=1～ 4)中 ,B原子供给 Fe原子电子 ,这与非晶态合金的实验结果一致 ;模型体系不存在类似于 Ni- B非晶态合金中 B- B近距离接触 ,为了比较 ,也选择了单硼原子簇 Fen B(n=1～ 4)模型 ,计算结果与实验不符 ,说明双硼原子簇模型 Fen B2 能在一定程度上反映 Fe- B非晶态合金的局域结构特征。A series of Fe nB 2(n=1～4) cluster models were selected to reflect both the character of amorpuous alloy and a very strong interaction between Fe and B in the Fe-B amorphous alloy. These cluster models were calculated with DFT method. The results of the calculations showed that boron is an electron-donor, and iron is an electron-acceptor in the Fe-B amorphous alloy, which agrees well with the experimental results. It is impossible for Fe-B amorphous alloy to form the direct B-B contact, which is different from Ni-B amorphous alloy. Compared with the calculation results from another series of Fe nB(n=1～4) cluster models, it could be concluded that the Fe nB 2(n=1～4) clusters are able to reflect the character of local structure in Fe-B amorphous alloy to a certain extent.

关 键 词：Fe-B非晶态合金 电荷转移 密度泛函理论 电子结构 铁硼非晶态合金 量子化学 性能 

分 类 号：TG139.8[一般工业技术—材料科学与工程] O641.121[金属学及工艺—合金]