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Journal of Chinese Society for Corrosion and protection  2025, Vol. 45 Issue (1): 224-230    DOI: 10.11902/1005.4537.2024.233
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First Principles Study on Effect of B Addition on Oxidation Resistance of MoSi2-based Compound
CHEN Zheng1, YUWEN Pei2(), WEN Sihan2, LI Meifeng2, SHA Jiangbo2, ZHOU Chungen2
1 School of Aero Engine, Zhengzhou University of Aeronautics, Zhengzhou 450046, China
2 School of Materials Science and Engineering, Beihang University, Beijing 100191, China
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CHEN Zheng, YUWEN Pei, WEN Sihan, LI Meifeng, SHA Jiangbo, ZHOU Chungen. First Principles Study on Effect of B Addition on Oxidation Resistance of MoSi2-based Compound. Journal of Chinese Society for Corrosion and protection, 2025, 45(1): 224-230.

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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.
Key words:  Mo-Si-B      MoSi2/MoB      borosilicate      first-principle calculation     
Received:  30 July 2024      32134.14.1005.4537.2024.233
ZTFLH:  TG174.445  
Fund: National Natural Science Foundation of China(51431003);Joint Fund of National Natural Science Foundation of China(U1435201)
Corresponding Authors:  YUWEN Pei, E-mail: ywp1991@buaa.edu.cn
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CHEN Zheng
YUWEN Pei
WEN Sihan
LI Meifeng
SHA Jiangbo
ZHOU Chungen

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https://www.jcscp.org/EN/10.11902/1005.4537.2024.233     OR     https://www.jcscp.org/EN/Y2025/V45/I1/224

Fig.1  Simulated atomic structure models of different materials: (a) MoSi2 crystal, (b) MoB crystal, (c) MoSi2/MoB interface, and (d-i) amorphous borosilicates containing 0%, 2%, 4%, 6%, 8%, and 10% (atom fraction) B, respectively
Fig.2  MoSi2/MoB model for simulating the adsorption energies of oxygen
ModelPositionEadsorption / eV
MoSi2/MoBO occupy surface site of MoSi2①-6.078
O occupy surface site of MoB②-6.793
O occupy surface site of MoSi2/MoB③-8.306
O occupy the site inside MoSi2④-6.363
O occupy the site inside MoB⑤-3.004
O occupy the site inside MoSi2/MoB⑥-5.337
Table 1  Adsorption energiesof oxygen on different kinds of sites
Fig.3  MoSi2/MoB model for simulating the diffusion activation energies of oxygen
Fig.4  Reaction energy profiles of oxygen diffusing into the compound through different pathways
Fig.5  Models of MoSi2 covered with amorphous SiO2 (0%B) (a) and five borosilicates containing 2% (b), 4% (c), 6% (d), 8% (e) and 10% (f) B

Diffusivity

coefficient

Amorphous SiO22%B- borosilicate4%B- borosilicate6%B- borosilicate8%B- borosilicate10%B- borosilicate
O17.987 × 10-817.683 × 10-817.062 × 10-814.192 × 10-816.085 × 10-817.346 × 10-8
Si5.162 × 10-85.659 × 10-86.440 × 10-86.672 × 10-85.126 × 10-84.923 × 10-8
B-10.800 × 10-813.568 × 10-812.699 × 10-814.151 × 10-811.115 × 10-8
Table 2  Diffusion coefficients of O, Si and B in various borosilicates containing different contents of B
ModelsEcohesive / eVHformation / eV
Amorphous SiO2 (0%B)-6.339-2.436
2%B-content in borosilicate-6.445-2.454
4%B-content in borosilicate-6.512-2.471
6%B-content in borosilicate-6.788-2.553
8%B-content in borosilicate-6.366-2.281
10%B-content in borosilicate-6.241-2.214
Table 3  Formation enthalpies and cohesive energies of various borosilicates containing different contents of B
Fig.6  Static oxidation kinetics of Mo-Si-B intermetallic compounds containing different contents of B at 1250 oC
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