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Secondary hardening ultra-high-strength steel is widely utilized in aerospace and other advanced engineering applications, with the nanoscale M2C precipitates serving as the primary strengthening factor. Mo plays a crucial role in the formation of the Mo2C secondary hardening phase, which can form composite M2C precipitates with elements such as Cr, V, and W, thereby modifying the composition and properties of Mo2C. To investigate the effects of V and W doping on Mo2C, this study employs first-principles calculations to analyze the formation enthalpy, electronic structure, and mechanical properties of the doped systems. The CASTEP module is utilized in this study, with the Perdew-Burke-Ernzerhof (PBE) functional adopted within the generalized gradient approximation (GGA) framework. The results indicate that V doping reduces the lattice parameters and decreases the formation enthalpy, thereby enhancing structural stability. In contrast, W doping increases the lattice parameters and lowers the formation enthalpy but leads to reduced structural stability. In terms of mechanical properties, V doping decreases toughness while increasing hardness, whereas W doping improves the strength-toughness balance by mitigating the rate of hardness reduction. Covalent bonds are formed within the system, with V and W doping altering their characteristics: compared to the C-Mo bond, the C-V bond exhibits weaker covalency, while the C-W bond displays stronger covalency. Additionally, V doping enhances the stability of Mo-C bonds, whereas W doping reduces their stability. Charge population analysis reveals that metal atoms (Mo, V, and W) act as electron donors, while carbon atoms act as electron acceptors.
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Keywords:
- first-principles /
- M2C /
- elastic properties /
- electronic structure
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