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随着高端制造、航空航天与核能等领域对在极端服役环境下的材料需求的不断提升，开发兼具高强度、高硬度和热稳定性的材料具有重要意义。单硼化铬因其独特晶体结构和优异力学性能而备受关注，但其在复杂应力条件下的变形与失效机制尚不清晰。本文基于第一性原理计算研究了单硼化铬在单轴拉伸、纯剪切及法向应力耦合剪切下的力学响应及微观结构演化，结果表明，该材料具有显著的拉伸各向异性：拉伸强度在[100]方向最高(69.92 GPa)，[010]方向最低(44.69 GPa)。最低的纯剪切强度(35.68 GPa)出现在(010)[100]方向。进一步分析表明，法向应力对剪切强度的作用呈非单调特征：在低压下随压力升高而增强，在高压下则出现软化。不同晶向对法向压力的敏感性差异显著，且各向异性随压力的增加而加剧。研究揭示了单硼化铬在多轴应力下的失效机制，可为其在极端环境中的应用提供理论支撑与设计参考。With the increasing demand for materials capable of withstanding extreme service environments in fields such as advanced manufacturing, aerospace, and nuclear energy, the development of materials combining high strength, hardness, and thermal stability has become highly significant. Chromium monoboride(CrB), owing to its unique crystal structure and excellent mechanical properties, has attracted considerable attention; however, its deformation and failure mechanisms under complex stress states remain unclear. In this work, first-principles calculations are employed, combined with electronic structure analysis, to investigate the mechanical response and microstructural evolution of CrB under uniaxial tension, pure shear, and shear coupled with normal stress. The results reveal pronounced tensile anisotropy: the tensile strength is highest along the [100] direction (69.92 GPa) and lowest along the [010] direction (44.69 GPa). The minimum pure shear strength (35.68 GPa) occurs along the (010)[100] direction. Under pure shear and low normal stress, the Cr-Cr bimetallic layers undergo interlayer slip at the critical shear strain, leading to a sudden stress drop. In contrast, under high normal compressive stress coupled with shear, the interlayer spacing between Cr-Cr bimetallic layers is significantly reduced, which enhances interlayer bonding and suppresses interlayer slip. As a result, strain energy accumulates within the crystal lattice, eventually causing an abrupt structural collapse and catastrophic failure. Further analysis shows that the effect of normal stress on shear strength is non-monotonic: it increases with pressure at low stresses but softens under high pressures. The sensitivity to normal stress varies significantly with crystallographic orientation, and the anisotropy is further amplified as pressure increases. This study elucidates the instability mechanisms of CrB under multiaxial stress, providing theoretical guidance and design reference for its applications in extreme environments.
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Keywords:
- First-principles /
- Chromium monoboride (CrB) /
- Strength and Failure /
- Deformation mechanisms
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