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针对目前钢铁材料掺杂合金元素改性主要从细晶、弥散强化两方面入手，涉及铁素体基体相本身性能改善的研究不足。本文结合第一性原理计算和正交试验法，构建Fe16-x-y-zMnxTiyMoz (x，y或z=0、1或2)三元掺杂超胞模型，系统研究M (Mn、Ti、Mo)掺杂对其稳定性、力学性能和电子结构的影响。形成热(Hform)计算表明，所有固溶体均能自发形成，且Ti掺杂最利于固溶体形成，Mn次之，Mo最不利；结合能(Ecoh)计算表明，所有固溶体均具有结构稳定性，且Mo掺杂对其结构稳定性的影响最大，Ti掺杂次之，Mn掺杂最小；电子结构分析表明，掺杂原子Mn 3d，Ti 3d和Mo 4d与Fe 3d态重叠增加和出现明显的杂化现象，导致费米能级降低，且Fe13Ti1Mo2费米能级最低，稳定性最好，与结合能判定结果一致。力学性能计算表明，M掺杂降低了固溶体的抗拉压变形能力和硬度，但却提升了其塑性，这为韧塑性铁素体基钢铁材料的设计提供了理论借鉴与技术参考。
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关键词:
- 铁素体(α-Fe) /
- Mn、 Ti、 Mo 掺杂 /
- 第一性原理 /
- 力学性能
Ferrite (α-Fe), as the fundamental phase of steel materials, plays a decisive role in determining their macroscopic mechanical behavior through its microscopic properties—particularly in engineering applications involving resistance to plastic deformation and fracture, fatigue resistance, wear resistance, and low-temperature toughness. Therefore, alloying elements are commonly introduced to improve the performance of steel via mechanisms such as grain refinement strengthening and precipitation strengthening. However, these strengthening mechanisms have not thoroughly investigated the effects of doped alloying elements on the stability, electronic structure, and mechanical properties of ferrite itself. In this study, orthogonal experimental design and first-principles calculations were employed to investigate the effects of ternary alloy doping with M (Mn, Ti, Mo) on the stability, electronic structure, and mechanical properties of a ferrite-based supercell model Fe16-x-y-zMnxTiyMoz (x, y, or z = 0, 1, or 2). The aim is to provide both theoretical insight and experimental reference for improving the comprehensive performance of ferrite-based steels by modifying the properties of the matrix phase. The results of the formation enthalpy (Hform) calculations indicate that all solid solutions have negative formation enthalpies, suggesting that they can form spontaneously. Among them, Ti doping is the most favorable for solid solution formation, followed by Mn, while Mo is the least favorable. The Fe13Ti1Mo2 configuration is the easiest to form spontaneously. The cohesive energy (Ecoh) results demonstrate that all solid solutions exhibit structural stability.Fe13Ti1Mo2 has the largest (most negative) cohesive energy of -477.96 eV, indicating it possesses the highest structural stability. Mo doping contributes the most to stability enhancement, followed by Ti, while Mn has the least effect. Electronic structure calculations reveal that M doping consistently reduces the density of states (DOS) at the Fermi level for Fe16-x-y-zMnxTiyMoz. The lowest DOS at the Fermi level, 4.294, is found inFe13Ti1Mo2, indicating enhanced hybridization and overlap between Mn 3d, Ti 3d, Mo 4d, and Fe 3d states. This strong hybridization leads to a lowering of the Fermi level and contributes to the high stability of theFe13Ti1Mo2 phase. Mechanical property calculations suggest that M doping reduces the Young’s modulus (E) and Vickers hardness (Hv) of the solid solutions. However, the K values (K=GH/BH) are all greater than 1.75, and Poisson’s ratios (ν) exceed 0.26, implying that while stiffness and hardness decrease, the ductility of the materials is improved. This provides valuable guidance for the design of ductile and tough ferrite-based steel materials.-
Keywords:
- Ferrite (α-Fe) /
- Mn /
- Ti /
- Mo doping
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