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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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作者单位:

1.湖南大学 机械与运载工程学院;2.宇环数控机床股份有限公司

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基金项目:

国家自然(52375423) ,湖南省科技攻关项目(2024GK1070)湖南省重点研发项目(2023GK2072)


Molecular Dynamics Simulation Study on the Scratching Process of 4H-Single Crystal Silicon Carbide Nanoparticles Considering Lattice Defects
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Affiliation:

1.Hunan University;2.Yuhuan CNC Machine Tool Co,Ltd,Liuyang;3.China

Fund Project:

National Natural Science Foundation of China(52375423) Primary Research & Development Plan of Hunan Province(2023GK2072)

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    摘要:

    针对晶格缺陷的单晶碳化硅纳米磨削机理不是很明确,论文通过分子动力学模拟系统开展了具有晶格缺陷的单晶碳化硅(SiC)的纳米划擦机理研究。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。研究结果表明,空位缺陷导致工件原子间势能不稳定,导致提高划擦后工件温度高达42K,而位错缺陷表现出相对稳定性。在纳米划擦过程中,存在位错缺陷的晶体表现出最高的平均范式等效应力5.29GPa,而存在空位缺陷的晶体则表现出最低的应力5.07GPa,这表明空位缺陷降低了屈服强度,有利于原子的移除,而位错缺陷则增加了屈服强度,阻碍了原子的去除。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。

    Abstract:

    The mechanism of nano-grinding of single crystal silicon carbide (SiC) with lattice defects is not very clear. A molecular dynamics simulation system was used to study the nano-scratching mechanism of single crystal silicon carbide (SiC) with lattice defects. The simulation model including diamond abrasive grains and 4H-SiC workpieces with different lattice defects has been built. The 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 unstable interatomic potential energy of the workpiece, resulting in increasing the temperature of the workpiece up to 42 K after scribing, while dislocation defects show relative stability. During nano-scrubbing, 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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  • 收稿日期: 2024-02-23
  • 最后修改日期: 2024-04-09
  • 录用日期: 2024-04-09
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