Ni基超合金强化相的电子结构和层错能的计算

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。

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

In Ni3Al strengthening phase,the electronic structure of111] 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.