【摘要】 基于第一性原理计算方法探讨了B添加对化合物偶MoSi₂/MoB氧化行为的影响。结果表明，初始氧化阶段MoSi₂/MoB两化合物界面处和MoB相具有较低的氧的吸附能、氧通过MoSi₂/MoB两化合物界面的扩散激活能较低，导致化合物表面更容易发生快速氧化，有利于保护性氧化膜的快速形成；当氧化过程达到稳定阶段时，化合物表面含有6%B （原子分数）的硼硅酸盐具有最低的氧扩散系数，具有更好的抗氧化性能。因而，精确控制B掺杂量是设计抗氧化的MoSi₂基化合物Mo-Si-B的有效策略。更多还原

【Abstract】 Based on the first-principles calculation method, the influence of B addition on the oxidation behavior of compound pair MoSi₂/MoB was comprehensively investigated. The results showed that the oxygen adsorption energy at the interface of compound pair MoSi₂/MoB, and of the compound MoB itself is lower and the diffusion activation energy of oxygen atom passing through the interface MoSi₂/MoB is also lower, which may facilitate the rapid oxidation of the compound surface during the initial oxidation stage and enable the rapid formation of a protective oxide scale. When the oxidation process reached a stable state, a scale of borosilicate with 6%B（atomic fraction） may form on the compound surface with the lowest oxygen diffusion coefficient, namely, excellent oxidation resistance of the oxide scale. Therefore, precise control of B-doping is a promising strategy for designing MoSi₂-based compound Mo-Si-B of high oxidation resistance.更多还原