B添加对MoSi_(2)基化合物抗氧化性能影响的第一性原理研究  

First Principles Study on Effect of B Addition on Oxidation Resistance of MoSi_(2)-based Compound

作　　者：陈郑 宇文佩 温思涵 李美凤 沙江波[2] 周春根[2] CHEN Zheng;YUWEN Pei;WEN Sihan;LI Meifeng;SHA Jiangbo;ZHOU Chungen(School of Aero Engine,Zhengzhou University of Aeronautics,Zhengzhou 450046,China;School of Materials Science and Engineering,Beihang University,Beijing 100191,China)

机构地区：[1]郑州航空工业管理学院航空发动机学院,郑州450046 [2]北京航空航天大学材料科学与工程学院,北京100191

出　　处：《中国腐蚀与防护学报》2025年第1期224-230,共7页Journal of Chinese Society For Corrosion and Protection

基　　金：国家自然科学基金(51431003);国家自然科学基金联合基金(U1435201)。

摘　　要：基于第一性原理计算方法探讨了B添加对化合物偶MoSi_(2)/MoB氧化行为的影响。结果表明,初始氧化阶段MoSi_(2)/MoB两化合物界面处和MoB相具有较低的氧的吸附能、氧通过MoSi_(2)/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MoSi_(2)基化合物Mo-Si-B的有效策略。Based on the first-principles calculation method,the influence of B addition on the oxidation behavior of compound pair MoSi_(2)/MoB was comprehensively investigated.The results showed that the oxygen adsorption energy at the interface of compound pair MoSi_(2)/MoB,and of the compound MoB itself is lower and the diffusion activation energy of oxygen atom passing through the interface MoSi_(2)/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 MoSi_(2)-based compound Mo-Si-B of high oxidation resistance.

关 键 词：Mo-Si-B MoSi_(2)/MoB 硼硅酸盐 第一性原理计算 

分 类 号：TG174.445[金属学及工艺—金属表面处理]