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考虑晶格缺陷的单晶4H-碳化硅纳米划擦过程分子动力学仿真研究
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Molecular Dynamics Simulation Study on Scratching Process of 4H-single Crystal Silicon Carbide Nanoparticles Considering Lattice Defects
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    关于具有晶格缺陷的单晶碳化硅(SiC)纳米磨削机理尚未完全明晰,通过分子动力学仿真模拟系统,对含晶格缺陷的单晶碳化硅进行了纳米划擦机理的研究.建立了包括金刚石磨粒和具有不同晶格缺陷的4H-SiC仿真模型,通过分子动力学仿真揭示了不同缺陷类型对原子间势能、温度、应力和加工性能等关键参数的影响.研究发现, 空位缺陷会造成工件原子间势能的不稳定,进而导致划擦后工件温度升高至671 K,而位错缺陷则显示出相对的稳定性.在纳米划擦过程中,含有位错缺陷的晶体展现了最高的平均范式等效应力,达到5.29 GPa.相比之下,存在空位缺陷的晶体表现出较低的应力,为5.07 GPa. 这一结果揭示了空位缺陷能够降低材料的屈服强度,从而促进原子移除过程;而位错缺陷则提升了屈服强度, 对原子的去除构成了阻碍.此外,空位缺陷抑制了位错成核并减小了损伤层厚度, 而位错缺陷导致了明显的位错形成和更深的损伤层.

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    The mechanism of nano-grinding of single crystal silicon carbide (SiC) with lattice defects remains unclear. A molecular dynamics simulation system is used to study the nano-scratching mechanism of single crystal SiC with lattice defects. The simulation model including diamond abrasive grains and 4H-SiC workpieces with different lattice defects is built. The molecular dynamics simulation results reveal the effects of different defect types on key parameters such as interatomic potential energy, temperature, stress and machining performance. It is found that vacancy defects lead to instability in the interatomic potential energy of the workpiece, which in turn results in increasing the temperature of the workpiece up to 671 K after scribing, while dislocation defects show relative stability. During nano-scratching, crystals with dislocation defects exhibit the highest average paradigm equivalent stress of 5.29 GPa, while crystals with vacancy defects exhibit the lowest stress of 5.07 GPa, which suggests that vacancy defects reduce the yield strength and favour the removal of atoms, whereas dislocation defects increase the yield strength and impede the removal of atoms. Furthermore, vacancy defects inhibited dislocation nucleation and reduced the thickness of the damage layer, whereas dislocation defects led to significant dislocation formation and a deeper damage layer.

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黄向明 ?,蔡云辉 ,任莹晖 ,何洪 ,陈永福 .考虑晶格缺陷的单晶4H-碳化硅纳米划擦过程分子动力学仿真研究[J].湖南大学学报:自然科学版,2025,52(6):97~105

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  • 在线发布日期: 2025-07-02
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