工程施工技术

第一性原理研究Sc元素掺杂在Ni/Ni3Al合金低指数相界的强化作用

贾亚鹏 (华北电力大学核科学与工程学院), 蔡军 (华北电力大学核科学与工程学院), 江河 (北京科技大学材料科学与工程学院), 董建新 (北京科技大学材料科学与工程学院)

摘要


用第一性原理系统地研究了合金化元素Sc在Ni/Ni3Al（γ/γ'）合金低指数面的替代占位对其相界面断裂功的影响。溶解能计算表明单个Sc原子在γ/γ'（01）和（111）相界的能量最低占位为γ相中的Ni原子，而在（110）界面中占位为γ'相中的Al原子。在γ/γ'（01）、（110）及（111）相界中，Sc掺杂原子数目由1个逐步提高至3个时，增加的Sc均替代γ'相中的原子。格里菲斯断裂功计算表明在γ/γ'相界中掺杂Sc原子显著提高了相界面的结合强度。态密度分析发现掺杂的Sc原子会与其最邻近的Ni或Al原子发生轨道相互作用而获得电子。这种相互作用导致相界面处的电荷密度增加，增强了Sc原子与最邻近Ni或Al原子结合的键能，从而提高γ/γ'镍基高温合金相界面的结合强度。

关键词


镍基合金；Sc替位；Ni/Ni3Al（γ/γ'）相界；第一性原理

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参考


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DOI: https://doi.org/10.33142/ect.v2i9.13457

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