摘要
利用ＳＣＦ－Ｘａ－ＳＷ方法计算了Ａｌ＿３Ｔｉ合金中Ｌｌ＿２相模型原子团的电子结构及合金化元素Ｚｎ对其电子结构的影响，给出了模型原子团的结合能、态密度、Ｔｉ原子与模型原子团的结合强度及合金化元素与模型原子团的杂化键倾向。结合能计算结果表明：Ｌｌ＿２相不稳定，加入合金化元素Ｚｎ有利于稳定Ｌｌ＿２，相。态密度分析显示：稳定的模型原子团所对应的Ｆｅｒｍｉ能级通常处于态密度分布的极小值附近。结果还表明：加入合金化元素Ｚｎ有利于Ｔｉ原子与模型原子团的结合，并增强中心原子与其模型原子团之间的杂化健倾向，这可能导致合金晶格常数的收缩。
Electronic structure of the model cluster for the Ll_2 phase of inter- metallic compound Al_3Ti+Zn was evaluated by use of SCF-Xa-SW method.The binding energy,density of states,binding tendency between Ti atoms and the model cluster,and the hybrid bonding tendency between alloying elements and the model cluster are presented for the model cluster of Ll_2 phase. The result shows that the Ll_2 phase without the alloying element Zn is unstable. the addition of the alloying el-ement Zn is of benefit to stabilize the Ll_2 phase. The result also shows that the stable structure is the one in which the Fermi level lies in or comes near a minimum in the density of state. The addition of Zn is of benefit to the combination of Ti with the model cluster. The result of the hybrid bonding tendency between the alloying ele-ment Zn and the model cluster shows that the lattice constant for the Ll_2 phase may be constricted.
出处
《钢铁研究学报》
CAS
CSCD
北大核心
1995年第2期43-47,共5页
Journal of Iron and Steel Research
基金
国家自然科学基金资助项目
关键词
金属间化合物
电子结构
相稳定性
合金化效应
intermetallic compound electronic structure phase stability the alloying effect
