湖南大学学报（自然科学版）2025，Vol.52Issue(6)：97-105,9.DOI:10.16339/j.cnki.hdxbzkb.2025180
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
Molecular Dynamics Simulation Study on Scratching Process of 4H-single Crystal Silicon Carbide Nanoparticles Considering Lattice Defects
摘要
Abstract
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.关键词
碳化硅/晶格缺陷/分子动力学/纳米划擦/损伤层厚度Key words
silicon carbide/lattice defects/molecular dynamics/nano-scratching/surface damage分类
金属材料引用本文复制引用
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):97-105,9.基金项目
国家自然科学基金资助项目(52375423),National Natural Science Foundation of China(52375423)湖南省科技计划项目(2024GK1070),Hunan Provincial Science and Technology Plan(2024GK1070) （52375423）
