采用第一原理赝势平面波方法计算了Ru合金化前后γ-Ni/γ'-Ni3Al相界的电子与能态结构,并比较强化元素Ru分别占据不同亚点阵位时对相界断裂强度的影响.结果表明:Ru置换Ni/Ni3Al相界区域中的Ni或Al原子,都可明显提高Ni/Ni3Al相界的断裂强度;尤其以Ru置换γ-Ni/γ'-Ni3Al相界界面层的Al原子时,对相界的强化效果最好.电子态密度与电子密度分布图的分析结果显示:Ru合金化对γ-Ni/γ'-Ni3Al相界的强化可归因于Ru与其最近邻Ni原子间强烈的电子相互作用引起的相界区域层间原子价键强度的增强.
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