Ni基超合金强化相的电子结构和层错能的计算  

Calculation of electron structure and stacking fault energy of the strengthening phase Ni3Al

作　　者：周永军[1,2] 王瑞丹[3] 张国英[3] 

机构地区：[1]沈阳航空工业学院理学系 [2]沈阳师范大学物理科学与技术学院,辽宁沈阳110034 [3]沈阳师范大学物理科学与技术学院

出　　处：《沈阳航空工业学院学报》2005年第3期20-23,共4页Journal of Shenyang Institute of Aeronautical Engineering

摘　　要：为了控制和调整合金中位错分解方式,最终达到控制蠕变机制和提高合金持久寿命的目的。应用实空间Recursion方法,计算了Ni3Al强化相中[111]层错的电子结构及加入微合金化元素Co的效应。建立了Ni3Al中沿[111]方向生长的晶体模型和产生层错后的晶体模型,给出了体元的电子态密度,费米能级和层错能。通过计算得到了以下结论:(1)在Ni3Al晶胞中Al对于总态密度的贡献在整个能量范围内较小,总态密度主要来自过渡金属Ni。(2)用Co原子代替Ni3Al中Al原子可以降低Ni3Al层错能。In Ni3Al strengthening phase,the electronic structure of[111] stacking fault and effect of Co addition have been calculated using the actual space Recursion method. Ni3Al crystal model which grows on the direction of [111] and stacking fault model were created.The density of electronic state,Fermi level and the stacking fault energy have been presented. We came to the conclusions as following :(1) In the Ni3Al strengthening phase ,the contribution of the Al element to the total density of states is relatively small, the total density of states is mainly coming from the transition metal element Ni.(2) The stacking fault energy can be lowered down by replacing the atom Al with atom Co.

关 键 词：Ni3Al强化相 电子结构 层错能 

分 类 号：TG111[金属学及工艺—物理冶金]