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Effect of Cr and Ni on mechanical response and microstructural evolution of nanocrystalline ferrite: A molecular dynamics study

材料科学 纳米晶材料 晶界 变形机理 位错 微观结构 材料的强化机理 铁氧体(磁铁) 冶金 分子动力学 固溶强化 流动应力 粒度 复合材料 纳米技术 计算化学 化学
作者
Weiwei Huang,Jinyuan Tang,Weihua Zhou,Jun Wen,Zhuan Li,Kaile Li
出处
期刊:International Journal of Mechanical Sciences [Elsevier]
卷期号:273: 109226-109226 被引量:10
标识
DOI:10.1016/j.ijmecsci.2024.109226
摘要

Microalloying plays a critical role in improving the mechanical properties of steel. To offer a better theoretical guide for experimental research at the atomic level, this paper investigated the synergistic mechanism of adding trace amounts of alloy Cr and Ni and the microstructure evolution of nanocrystalline ferrite during the mechanical response process. First-principles calculations were implemented to investigate electronic properties. Hybrid molecular dynamics and Monte Carlo simulations were employed to explore the deformation mechanism under uniaxial tension and scratching. Specifically, comprehensive differences between doped and pure nanocrystalline ferrites were explored regarding local stress-strain state, dislocation evolution, twin expansion, and grain boundary activity. The results show that Cr- and Ni-doped nanocrystalline ferrite has higher strength and better wear resistance. The potential mechanism is that the addition of Cr and Ni enhances the atomic bonding strength with Fe atoms, hinders the movement of dislocations caused by lattice distortion, and suppresses grain boundary slip and migration, thereby improving the resistance to plastic deformation and grain boundary stability. Theoretical calculations based on microstructure indicate that compared to solid solution strengthening, Ni-induced grain boundary strengthening plays a dominant role in improving yield strength. Under large deformation, the trend of mechanical response is reversed. The suppression of dislocation motion by Cr reduces the dislocation density and dislocation entanglement, resulting in flow stress and local scratch force being smaller than that of pure samples. However, the formation of more nanoscale twins and twin-dislocation interactions enhances strain-hardening ability during tensile. Finer nanostructured subgrains are formed under scratching. These results provide valuable insights into the understanding of the strengthening mechanism and plastic deformation mechanism of Cr-Ni system low alloy steel under dynamic loading.
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