V对Al_(12)Fe_3Si影响的价电子理论研究  

Study on the valence electron theory for the effects of V on Al_(12)Fe_3Si

作　　者：王鑫鑫[1] 刘伟东[1] 屈华[1] 陈超[1] 

机构地区：[1]辽宁工业大学材料与化学工程学院,辽宁锦州121001

出　　处：《兵器材料科学与工程》2009年第5期32-35,共4页Ordnance Material Science and Engineering

基　　金：辽宁省教育厅项目(05L185);辽宁省自然科学基金项目(20031083)联合资助

摘　　要：基于EET理论,研究V对Al12Fe3Si价电子结构、析出行为和性能的影响。计算结果表明:Al12Fe3Si的nA为0.830 3,含不同Fe/V的Al12(Fe,V)3Si的nA值为0.736 7～0.770 0,V的加入使Al12Fe3Si的nA值减小,减小的幅度为7%～11%;含不同Fe/V的Al12(Fe,V)3Si的σN为1 083 196～1 968 300,比Al12Fe3Si的σN(19 683)值高2个数量级;V的加入使Al12Fe3Si的各组成原子组态可在更大的范围内变动以适应外界条件的变化,从而使其稳定性增加,粗化速度减缓;Al12Fe3Si的F为637.23,Al12(Fe,V)3Si的F为592.71～599.67,V促进了Al12(Fe,V)3Si的析出,且随着其加入量的增加,Al12(Fe,V)3Si析出相变得细小。According to the empirical electron theory of solid and molecule, the effects of V on the valence electron structure of Al12Fe3Si, its precipitation behavior, and properties are researched. The calculation results show that the number of covalent electron pairs nA of Al122Fe3Si is 0.830 3, the nA values of Al12（Fe ,V）3Si with different Fe/V ratios are between 0.736 7 and 0.770 O, in other words, with the addition of V, the nA value of Al12Fe3Si decreases, the amplitude contractions are between 7% and 11%. The results also show that the σN values of Al12（Fe,V）3Si are between 1 083 196 and 1 968 300, and are increased by two orders of magnitude as compared to the σN value of Al12Fe3Si with the σN value of 19 683. The addition of V lets atoms which formed Al12Fe3Si change in a large scope of valence to adapt to changes of external conditions. Thus the stability increases, and the speed of coarsening slows up. By calculating the bond-forming ability F, it can be found that the F value of Al12/Fe3Si is 637.23, and that of Al12（Fe,V）3Si are between 592.71 and 599.67. The addition of V is beneficial to the precipitation of Al12（Fe,V）3Si. The greater the amount of addition, the better it is for dispersion separation by crystallization.

关 键 词：Al—Fe—V—Si合金 价电子结构 稳定性 析出行为 

分 类 号：TG111.1[金属学及工艺—物理冶金]