Molecular Dynamics Simulation of Subsurface Damage of 6H-SiC Bulk Materials Induced by Grinding with Nano-sized Diamond Particles

doi:10.11901/1005.3093.2024.355

Chinese Journal of Materials Research

2025, Vol. 39

Issue (8): 603-611 DOI: 10.11901/1005.3093.2024.355

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Molecular Dynamics Simulation of Subsurface Damage of 6H-SiC Bulk Materials Induced by Grinding with Nano-sized Diamond Particles

GENG Ruiwen¹, YANG Zhijiang², YANG Weihua², XIE Qiming³, YOU Jinjing³, LI Lijun²(

), WU Haihua¹

^1.Hubei Provincial Engineering Research Center for Graphite Additive Manufacturing Technology and Equipment, Three Gorges University, Yichang 443002, China
^2.School of Mechanical and Dynamics, Three Gorges University, Yichang 443002, China
^3.Kunming Institute of Physics, Kunming 650223, China

Cite this article:

GENG Ruiwen, YANG Zhijiang, YANG Weihua, XIE Qiming, YOU Jinjing, LI Lijun, WU Haihua. Molecular Dynamics Simulation of Subsurface Damage of 6H-SiC Bulk Materials Induced by Grinding with Nano-sized Diamond Particles. Chinese Journal of Materials Research, 2025, 39(8): 603-611.

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Abstract

In-depth study of the damage mechanism of hard and brittle 6H-SiC materials during the grinding process with nano-particles is of great significance to improving the surface quality of 6H-SiC components. In the article, the surface deformation behavior of the bulk 6H-SiC materials during grinding with nano-diamond abrasives was simulated by means of molecular dynamics simulation, while revealing the subsurface damage mechanism and considering the effects of abrasive grain size and grinding speed. The results show that when the abrasive grain size is larger than 4.9 nm, as the grinding speed increases, the material removal first increases and then decreases, and the removal of 6H-SiC material is primarily based on adhesion. By a constant grinding speed, as the abrasive grain size increases, the damage depth, subsurface temperature, and lattice defect degree of the 6H-SiC workpiece first decrease and then increase. Additionally, the grinding speed has much significant impact on the subsurface damage depth and grinding force of the workpiece, for the abrasive grain size is 5.4 nm. It is expected that by adopting 5.4 nm abrasive grains and setting higher grinding speeds,the higher machined surface quality may be achieved within the simulation parameters range.

Key words: inorganic non-metallic materials nano-grinding surface quality molecular dynamics simulation subsurface damage abrasive grain size grinding speed

Received: 19 August 2024

ZTFLH:

TN304

Fund: Technological Innovation Special Major Project of Hubei Province(2019AAA164);Talent Introduction Project of Three Gorges University of China(2022Y0037);Key Laboratory Open Fund for Design of Hubei Province and Maintenance of Hydropower Mechanical Equipment(2023KJX04)

Corresponding Authors: LI Lijun, Tel: 15997659483, E-mail: llj@ctgu.edu.com

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	GENG Ruiwen
	YANG Zhijiang
	YANG Weihua
	XIE Qiming
	YOU Jinjing
	LI Lijun
	WU Haihua

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https://www.cjmr.org/EN/10.11901/1005.3093.2024.355 OR https://www.cjmr.org/EN/Y2025/V39/I8/603

Fig.1 Nano-grinding simulation model of 6H-SiC

Parameter	Value
Workpiece dimension Grinding direction	25 nm × 13 nm × 16 nm $1 ¯ 0 0$
Grinding speed / m·s^-1	50、100、200
Grinding depth / nm	0.15
Tool radius / nm	4.9、5.4、5.9
Timestep / ps	0.001
Initial temperature / K	300
Ensemble	NVT, NVE

Table 1 Parameters in nano-grinding simulation

Fig.2 Surface morphology after nano-grinding of 6H-SiC

Fig.3 Number of chip atoms (a), the number (b) of amorphous atoms under different grinding speeds and abrasive grain sizes

Fig.4 Subsurface damage depth of workpiece under different grinding speeds and abrasive grain sizes

Fig.5 Phase transition in the subsurface of the workpiece under different grinding speeds and abrasive grain sizes

Fig.6 Radial distribution function: (a) different grinding cutting stage, (b) different grinding speeds, (c) different abrasive grain sizes

Fig.7 Temperature distribution of the workpiece under different grinding speeds and abrasive grain sizes

Fig.8 Maximum Von Mises stress under different grinding speeds and abrasive grain sizes

Fig.9 Von Mises stress distribution of the workpiece under different grinding speeds and abrasive grain sizes

Fig.10 Tangential grinding force under different grinding speeds and abrasive grain sizes

Fig.11 Normal grinding force under different grinding speeds and abrasive grain sizes

Fig.12 Friction coefficient under different grinding speeds and abrasive grain sizes

[1]	Wu Z H, Zhang L C. Mechanical properties and deformation mechanisms of surface-modified 6H-silicon carbide [J]. J. Mater. Sci. Technol., 2021, 90: 58 doi: 10.1016/j.jmst.2021.02.028
[2]	Pang K H, Tymicki E, Roy A. Indentation in single-crystal 6H silicon carbide: experimental investigations and finite element analysis [J]. Int. J. Mech. Sci., 2018, 144: 858
[3]	Zhou W B, Su H H, Dai J B, et al. Numerical investigation on the influence of cutting-edge radius and grinding wheel speed on chip formation in SiC grinding [J]. Ceram. Int., 2018, 44(17): 21451
[4]	Wu Z H, Liu W D, Zhang L C. Revealing the deformation mechanisms of 6H-silicon carbide under nano-cutting [J]. Comput. Mater. Sci., 2017, 137: 282
[5]	Geng R W, Shuang J J, Xie Q M, et al. Molecular dynamics simulation of removal behavior and subsurface damage mechanism in high-speed nano-grinding of 6H-SiC [J]. Mach. Tool Hydraul., 2024, 52(21): 191
	耿瑞文, 双佳俊, 谢启明等. 6H-SiC高速纳米磨削的去除行为及亚表面损伤机制的分子动力学仿真研究 [J]. 机床与液压, 2024, 52(21): 191
[6]	Pan G S, Zhou Y, Luo G H, et al. Chemical mechanical polishing (CMP) of on-axis Si-face 6H-SiC wafer for obtaining atomically flat defect-free surface [J]. J. Mater. Sci., 2013, 24(12): 5040
[7]	Huo F W, Guo D M, Kang R K, et al. Nanogrinding of SiC wafers with high flatness and low subsurface damage [J]. Trans. Nonferrous Met. Soc. China, 2012, 22(12): 3027
[8]	Liu Y L, Ji Y Q, Dong L G, et al. Effect of grinding depths on SiC nanogrinding behavior based on molecular dynamics [J]. Appl. Phys., 2022, 128A: 34
[9]	Tian Z G. Investigation of material removal mechanism of SiC in nano-scale machining using molecular dynamics simulation [D]. Liverpool: Liverpool John Moores University, 2021
[10]	Zhao X T, Wang Z Y, Zheng C T, et al. Effects of different sizes and cutting-edge heights of randomly distributed tetrahedral abrasive grains on 3C–SiC nano grinding [J]. Mater. Sci. Semicond. Process., 2024, 174: 108150
[11]	Yin L, Vancoille E Y J, Ramesh K, et al. Surface characterization of 6H-SiC (0001) substrates in indentation and abrasive machining [J]. Int. J. Mach. Tools Manuf., 2004, 44(6): 607
[12]	Li W, Yan Q S, Lu J B, et al. Effect of abrasives on the lapping performance of 6H-SiC single crystal wafer [J]. Adv. Mater. Res., 2013, 690-693: 2179
[13]	Joo H L, Seung H L, Hee A L, et al. Effect of different abrasive grain sizes of the diamond grinding wheel on the surface characteristics of GaN [J]. J. Ceram. Process. Res., 2022: 436
[14]	Wang H X, Gao S, Guo X G, et al. Atomic Understanding of the plastic deformation mechanism of 4H-SiC under different grain depth-of-cut during nano-grinding [J]. J. Electron. Mater., 2023, 52(7): 4865
[15]	Zhu B Y, Lv M, Liang G X, et al. Subsurface damage in high-speed grinding process of monocrystalline silicon based on molecular dynamics [J]. Tribology, 2017, 37(6): 845
	朱宝义, 吕明, 梁国星等. 单晶硅高速磨削亚表层损伤机制的分子动力学仿真研究 [J]. 摩擦学学报, 2017, 37(6): 845
[16]	Guo L, Guo P J, Liu T G, et al. Molecular dynamics of the grinding and polishing collaborative-processing on monocrystalline silicon [J]. China Surf. Eng., 2024, 37(2): 199
	郭磊, 郭鹏举, 刘天罡等. 单晶硅磨抛协同加工的分子动力学 [J]. 中国表面工程, 2024, 37(2): 199
[17]	Hua D P, Zhou Q, Wang W, et al. A molecular dynamics simulation on the subsurface damage mechanism in the nano-polishing process of silicon carbide [J]. J. Mech. Eng., 2024, 60(5): 231
	华东鹏, 周青, 王婉等. 碳化硅纳米抛光亚表面损伤机理的分子动力学模拟[J]. 机械工程学报, 2024, 60(5): 231
[18]	Xia S W, Zhou H, Xu X M, et al. Advances in molecular dynamics simulation of nano-manufacturing of monocrystalline materials [J]. Diamond Abras. Eng., 2018, 38(5): 78
	夏斯伟, 周海, 徐晓明等. 单晶材料纳米加工的分子动力学模拟研究进展 [J]. 金刚石与磨料磨具工程, 2018, 38(5): 78
[19]	Gao S, Wang H X, Huang H, et al. Molecular simulation of the plastic deformation and crack formation in single grit grinding of 4H-SiC single crystal [J]. Int. J. Mech. Sci., 2023, 247: 108147
[20]	Wu N X, Liu D L, Zhong M J, et al. Analysis of crystal structure transition of polycrystalline 3C-SiC in nanocrystalline grinding based on molecular dynamics simulation [J]. Solid State Ion., 2023, 399: 116297
[21]	Wu Z H, Zhang L C, Liu W D. Structural anisotropy effect on the nanoscratching of monocrystalline 6H-silicon carbide [J]. Wear, 2021, 476: 203677
[22]	Yu D L, Zhang H L, Li B, et al. Molecular dynamics analysis of friction damage on nano-twin 6 H-SiC surface [J]. Tribol. Int., 2023, 180: 108223
[23]	Chen M H, Dai H F. Molecular dynamics study on grinding mechanism of polycrystalline silicon carbide [J]. Diam. Relat. Mat., 2022, 130: 109541
[24]	Yun Y X, Wu S J, Wang D Z, et al. Impact of multiple abrasive particles on surface properties of SiC: a molecular dynamics simulation study [J]. Vacuum, 2024, 230: 113624
[25]	Ban X X, Zhu J H, Sun G N, et al. Molecular simulation of ultrasonic assisted diamond grit scratching 4H-SiC single-crystal [J]. Tribol. Int., 2024, 192: 109330
[26]	Wu C J, Li B Z, Liang S Y, et al. Experimental investigations on cylindrical grinding temperature of silicon carbide [J]. Adv. Mater. Res., 2015, 1120-1121: 1251
[27]	Wang Q, Fang Q H, Li J, et al. Subsurface damage and material removal of Al–Si bilayers under high-speed grinding using molecular dynamics (MD) simulation [J]. Appl. Phys., 2019, 125A(8) : 514
[28]	Huang Y H, Zhou Y Q, Li J M, et al. Understanding of the effect of wear particles removal from the surface on grinding silicon carbide by molecular dynamics simulations [J]. Diam. Relat. Mat., 2023, 137: 110150
[29]	Zhou P, Li J, Wang Z K, et al. Molecular dynamics study of the removal mechanism of SiC in a fixed abrasive polishing in water lubrication [J]. Ceram. Int., 2020, 46(16): 24961
[30]	Goel S, Luo X C, Agrawal A, et al. Diamond machining of silicon: a review of advances in molecular dynamics simulation [J]. Int. J. Mach. Tools Manuf., 2015, 88: 131
[31]	Wang S, Zhou Q T, Zhan H M, et al. Atomic analysis of contact-induced subsurface damage behavior of single crystal SiC based on molecular simulation [J]. Chin. J. Mater. Res., 2023, 37(12): 943 doi: 10.11901/1005.3093.2023.126
	王胜, 周俏亭, 占慧敏等. 单晶碳化硅接触中亚表层损伤与破坏机理的原子尺度分析 [J]. 材料研究学报, 2023, 37(12): 943
[32]	Li P H, Guo X G, Yuan S, et al. Effects of grinding speeds on the subsurface damage of single crystal silicon based on molecular dynamics simulations [J]. Appl. Surf. Sci., 2021, 554: 149668

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