Effect of tool angle in nanocutting of single crystal GaN using diamond cutter

WANG Yongqiang; XIA Hao; HU Zhihang; ZHANG Shuaiyang; YIN Shaohui

doi:10.13394/j.cnki.jgszz.2024.0186

Volume 45 Issue 3

Jun. 2025

Turn off MathJax

Article Contents

Article Navigation > Diamond & Abrasives Engineering > 2025 > 45(3): 352-365

WANG Yongqiang, XIA Hao, HU Zhihang, ZHANG Shuaiyang, YIN Shaohui. Effect of tool angle in nanocutting of single crystal GaN using diamond cutter[J]. Diamond & Abrasives Engineering, 2025, 45(3): 352-365. doi: 10.13394/j.cnki.jgszz.2024.0186

Citation:

WANG Yongqiang, XIA Hao, HU Zhihang, ZHANG Shuaiyang, YIN Shaohui. Effect of tool angle in nanocutting of single crystal GaN using diamond cutter[J]. Diamond & Abrasives Engineering, 2025, 45(3): 352-365. doi: 10.13394/j.cnki.jgszz.2024.0186

Citation:

PDF( 5620 KB)

Effect of tool angle in nanocutting of single crystal GaN using diamond cutter

doi: 10.13394/j.cnki.jgszz.2024.0186

1.
School of Mechanical Engineering, University of South China, Hengyang 421001, Hunan, China
2.
College of Intelligent Manufacturing and Mechanical Engineering, Hunan Institute of Technology, Hengyang 421002, Hunan, China
3.
College of Mechanical and Vehicle Engineering, Hunan University, Changsha 410082, China

More Information

Received Date: 2024-11-28
Accepted Date: 2025-06-09
Rev Recd Date: 2025-03-04

Abstract

Abstract

Objectives Single-crystal gallium nitride (GaN) is a pivotal semiconductor material widely utilized in high-power, high-frequency electronic devices, and optoelectronic applications. However, its inherent hardness and brittleness pose significant challenges in achieving damage-free surfaces during ultra-precision machining. Understanding the fundamental deformation mechanisms induced by cutting, particularly the critical role of tool geometry, is essential for advancing GaN machining technology. This study aims to comprehensively elucidate the influence mechanism of diamond tool angles, specifically the rake angle and flank angle, on the cutting-induced deformation behavior and subsurface damage formation in single-crystal GaN at the nanoscale. The primary objective is to establish clear relationships between tool angles, material removal mechanisms, defect generation (dislocations, phase transformation, amorphization), and final surface integrity, thereby providing foundational knowledge for optimizing ultra-precision machining processes. Methods To achieve these objectives, a rigorous multi-scale investigation is conducted, combining molecular dynamics simulation with experimental verification. Large-scale MD simulations are meticulously performed to model the nanoscale cutting process of single-crystal GaN using a diamond tool. The simulations employed highly validates interatomic potentials capable of capturing the complex bonding and deformation behavior of GaN. The model incorporates realistic crystal orientations and environmental conditions. The influence of tool angles is systematically explored by simulating cutting processes with a wide range of rake angles (−18°, −12°, −6°, 6°, 12°, 18°) and flank angles (−18°, −12°, −6°, 6°, 12°, 18°). Post-simulation analysis utilizes sophisticated algorithms to dissect the deformation mechanisms: employed to identify, characterize, and quantify the evolution of dislocations, including their types (e.g., perfect dislocations, partial dislocations), Burgers vectors, and densities within the workpiece. Used to distinguish between the pristine wurtzite GaN structure, transformed phases (e.g., possible local zinc-blende or other metastable structures under high stress), and amorphous regions generated during cutting. Local atomic stress (Von Mises or equivalent stress) and strain distributions are calculated and visualized to correlate mechanical loading with observed deformation and damage. Atomic kinetic energy is tracked to map the temperature evolution within the cutting zone and subsurface layers. To corroborate the simulation findings, controlled nanocutting experiments are conducted on single-crystal GaN substrates. Crucially, two distinct diamond abrasive grains with differing morphologies are employed as cutting tools: rake angle of −70° and a flank angle of 10°; rake angle of −43° and a flank angle of 20°.This direct comparison allows for the experimental assessment of the impact of varying rake and flank angles on surface morphology, chip formation behavior, and subsurface damage extent, using techniques such as transmission electron microscopy (TEM) and optical microscopy for cross-sectional analysis. Results The integrated simulation and experimental approach yields profound insights into the role of tool angles: Increasing the positive rake angle or reducing the magnitude of a negative rake angle is found to significantly enhance the shear-dominated material removal mechanism. This promotes more efficient and continuous chip formation while effectively suppressing undesirable lateral atomic flow and material pile-up at the groove sides, leading to improved groove definition. Conversely, increasing the magnitude of the negative rake angle dramatically exacerbates subsurface damage. The highly compressed wedge beneath the tool tip induces severe plastic deformation deeper into the substrate. Comprehensive analysis using DXA, and stress-strain fields reveals the fundamental mechanisms triggered by large negative rake and flank angles: These tool geometries induce substantially higher compressive and shear stresses within the primary deformation zone directly ahead of the tool and the subsurface region. Consequently, localized temperatures rise significantly due to intense plastic work and friction. The extreme mechanical and thermal loading promotes prolific nucleation of dislocations. These dislocations readily propagate and interact, forming complex networks. The high von Mises stress and shear stress beneath the tool facilitate solid-state phase transformations from the stable wurtzite structure to other phases. Furthermore, the intense deformation and temperature lead to extensive amorphization (loss of long-range crystalline order) within the subsurface layer. Employing tools with positive rake angles and adequate positive flank angles demonstrably alleviates subsurface damage. The cutting mechanics shift towards efficient shearing at the primary shear zone, minimizing the crushing effect below the tool. This promotes cleaner material removal, reduces dislocation density and amorphization depth, and consequently facilitates the generation of high-quality surfaces with minimal subsurface damage. Nanocutting experiments using the two specific diamond grains provids clear validation. more negative rake consistently produced scratches with significantly greater pile-up, more pronounced lateral cracks, and deeper subsurface damage zones compared to less negative rake and larger flank angle, as evidenced by TEM characterization. This directly supports the simulation predictions regarding the detrimental effects of highly negative rake angles. Conclusions This comprehensive study, synergizing high-fidelity molecular dynamics simulations with targeted experimental validation using distinct tool geometries, has significantly deepened the understanding of the nanoscale deformation and damage mechanisms in single-crystal GaN during diamond cutting. It unequivocally establishes that: Tool rake angle is a paramount factor governing the dominant material removal mode, chip formation efficiency, and the severity of subsurface damage. Large negative rake angles, while sometimes necessary for tool edge strength, induce extreme stress and temperature conditions that promote massive dislocation activity, phase transformation, and amorphization, leading to deep subsurface damage. Positive rake angles and sufficient positive flank angles promote shear-dominated cutting, suppress deleterious lateral flow and deep damage, and are highly conducive to achieving superior surface integrity with minimal subsurface defects. The mechanistic insights gained, particularly the detailed characterization of defect evolution (dislocations, phase changes, amorphous layers) linked directly to specific tool angles, provide crucial theoretical guidance and a robust scientific foundation for the rational design and optimization of ultra-precision machining (e.g., diamond turning, grinding, polishing) processes for single-crystal GaN. This knowledge is vital for enhancing the performance and reliability of next-generation GaN-based devices.
- single crystal GaN,
- diamond cutter,
- nano-cutting,
- molecular dynamics,
- tool angle,
- deformation

FullText(HTML)

References(53)

References

[1]	FUJIKANE M, YOKOGAWA T, NAGAO S, et al. Nanoindentation study on insight of plasticity related to dislocation density and crystal orientation in GaN [J]. Applied Physics Letters,2012,101(20):201901. doi: 10.1063/1.4767372
[2]	PUST P, SCHMIDT P J, SCHNICK W. A revolution in lighting [J]. Nature Materials,2015,14(5):454-458. doi: 10.1038/nmat4270
[3]	TSAO J Y, CRAWFORD M H, COLTRIN M E, et al. Toward smart and ultra-efficient solid-state lighting [J]. Advanced Optical Materials,2014,2(9):809-836. doi: 10.1002/adom.201400131
[4]	MISHRA U K, SHEN L K, KAZIOR T E, et al. GaN-based RF power devices and amplifiers [J]. Proceedings of the IEEE,2008,96(2):287-305. doi: 10.1109/JPROC.2007.911060
[5]	GAUDENZIO M, MATTEO M, ENRICO Z. Gallium nitride-enabled high frequency and high efficiency power conversion [M]. Springer International Publishing, 2018.
[6]	LAI M, ZHANG X D, FANG F Z, et al. Study on nanometric cutting of germanium by molecular dynamics simulation [J]. Nanoscale Research Letters,2013,8(1):13. doi: 10.1186/1556-276X-8-13
[7]	WANG Q L, BAI Q S, CHEN J X, et al. Subsurface defects structural evolution in nano-cutting of single crystal copper [J]. Applied Surface Science,2015,344:38-46. doi: 10.1016/j.apsusc.2015.03.061
[8]	WANG J S, ZHANG X D, FANG F Z, et al. Study on nano-cutting of brittle material by molecular dynamics using dynamic modeling [J]. Computational Materials Science,2020,183:109851. doi: 10.1016/j.commatsci.2020.109851
[9]	WANG P C, YU J G, ZHANG Q X. Nano-cutting mechanical properties and microstructure evolution mechanism of amorphous/single crystal alloy interface [J]. Computational Materials Science,2020,184:109915. doi: 10.1016/j.commatsci.2020.109915
[10]	ZHANG C Y, DONG Z G, YUAN S, et al. Study on subsurface damage mechanism of gallium nitride in nano-grinding [J]. Materials Science in Semiconductor Processing,2021,128:105760. doi: 10.1016/j.mssp.2021.105760
[11]	ZHAO L, ZHANG J J, ZHANG J G, et al. Atomistic investigation of machinability of monocrystalline 3C–SiC in elliptical vibration-assisted diamond cutting [J]. Ceramics International,2021,47(2):2358-2366. doi: 10.1016/j.ceramint.2020.09.078
[12]	YANG Z C, ZHU L D, ZHANG G X, et al. Review of ultrasonic vibration-assisted machining in advanced materials [J]. International Journal of Machine Tools and Manufacture,2020,156:103594. doi: 10.1016/j.ijmachtools.2020.103594
[13]	LI C, PIAO Y C, MENG B B, et al. Phase transition and plastic deformation mechanisms induced by self-rotating grinding of GaN single crystals [J]. International Journal of Machine Tools and Manufacture,2022,172:103827. doi: 10.1016/j.ijmachtools.2021.103827
[14]	SHUAI Z, HOUFU D. Effect of diamond grain shape on gallium nitride nano-grinding process [J]. Materials Science in Semiconductor Processing,2024,171:108034. doi: 10.1016/j.mssp.2023.108034
[15]	LIU Q, LIAO Z R, AXINTE D. Temperature effect on the material removal mechanism of soft-brittle crystals at nano/micron scale [J]. International Journal of Machine Tools and Manufacture,2020,159:103620. doi: 10.1016/j.ijmachtools.2020.103620
[16]	WANG B, KANG G Z, YU C, et al. Molecular dynamics simulations on one-way shape memory effect of nanocrystalline NiTi shape memory alloy and its cyclic degeneration [J]. International Journal of Mechanical Sciences,2021,211:106777. doi: 10.1016/j.ijmecsci.2021.106777
[17]	HUANG H, LI X L, MU D K, et al. Science and art of ductile grinding of brittle solids [J]. International Journal of Machine Tools and Manufacture,2021,161:103675. doi: 10.1016/j.ijmachtools.2020.103675
[18]	ZHAO H W, SHI C L, ZHANG P, et al. Research on the effects of machining-induced subsurface damages on mono-crystalline silicon via molecular dynamics simulation [J]. Applied Surface Science,2012,259:66-71. doi: 10.1016/j.apsusc.2012.06.087
[19]	DAI H F, LI S B, CHEN G Y. Molecular dynamics simulation of subsurface damage mechanism during nanoscratching of single crystal silicon [J]. Proceedings of the Institution of Mechanical Engineers, Part J: Journal of Engineering Tribology,2019,233(1):61-73. doi: 10.1177/1350650118765351
[20]	KALKHORAN S N A, VAHDATI M, YAN J W. Effect of relative tool sharpness on subsurface damage and material recovery in nanometric cutting of mono-crystalline silicon: A molecular dynamics approach [J]. Materials Science in Semiconductor Processing,2020,108:104868. doi: 10.1016/j.mssp.2019.104868
[21]	KALKHORAN S N A, VAHDATI M, YAN J W. Molecular dynamics investigation of nanometric cutting of single-crystal silicon using a blunt tool [J]. JOM,2019,71(12):4296-4304. doi: 10.1007/s11837-019-03671-w
[22]	ZHAO P Y, GAO X F, ZHAO B, et al. Investigation on nano-grinding process of GaN using molecular dynamics simulation: Nano-grinding parameters effect [J]. Journal of Manufacturing Processes,2023,102:429-442. doi: 10.1016/j.jmapro.2023.07.046
[23]	XU F F, FANG F Z, ZHANG X D. Side flow effect on surface generation in nano cutting [J]. Nanoscale Research Letters,2017,12(1):359. doi: 10.1186/s11671-017-2136-3
[24]	ABDULKADIR L N, BELLO A A, BAWA M A, et al. Nanometric behaviour of monocrystalline silicon when single point diamond turned: A molecular dynamics and response surface methodology analysis [J]. Engineering Research Express,2020,2(3):035038. doi: 10.1088/2631-8695/abb6dd
[25]	WANG Y Q, TANG S, GUO J. Molecular dynamics study on deformation behaviour of monocrystalline GaN during nano abrasive machining [J]. Applied Surface Science,2020,510:145492. doi: 10.1016/j.apsusc.2020.145492
[26]	WANG Y Q, GUO J. Effect of abrasive size on nano abrasive machining for wurtzite GaN single crystal via molecular dynamics study [J]. Materials Science in Semiconductor Processing,2021,121:105439. doi: 10.1016/j.mssp.2020.105439
[27]	LIU L, EDGAR J. Substrates for gallium nitride epitaxy [J]. Materials Science & Engineering R,2002,37(3):61-127.
[28]	PLIMPTON S. Fast parallel algorithms for short-range molecular dynamics [J]. Journal of Computational Physics,1995,117(1):1-19. doi: 10.1006/jcph.1995.1039
[29]	STUKOWSKI A. Visualization and analysis of atomistic simulation data with OVITO: The open visualization tool [J]. Modelling Simulation in Material Science Engineering,2010,18(1):015012. doi: 10.1088/0965-0393/18/1/015012
[30]	QIAN Y, DENG S Z, SHANG F L, et al. Dependence of tribological behavior of GaN crystal on loading direction: A molecular dynamics study [J]. Journal of Applied Physics,2019,126(7):075108. doi: 10.1063/1.5093227
[31]	VERLET L. Computer "experiments" on classical fluids. I. thermody-namical properties of lennard-Jones molecules [J]. Physical Review,1967,159(1):98-103. doi: 10.1103/PhysRev.159.98
[32]	XIANG H G, LI H T, FU T, et al. Formation of prismatic loops in AlN and GaN under nanoindentation [J]. Acta Materialia,2017,138:131-139. doi: 10.1016/j.actamat.2017.06.045
[33]	BÉRÉ A, SERRA A. On the atomic structures, mobility and interactions of extended defects in GaN: Dislocations, tilt and twin boundaries [J]. Philosophical Magazine,2006,86(15):2159-2192. doi: 10.1080/14786430600640486
[34]	STILLINGER F H, WEBER T A. Computer simulation of local order in condensed phases of silicon [J]. Physical Review B,1985,31(8):5262-5271. doi: 10.1103/PhysRevB.31.5262
[35]	TERSOFF J. Modeling solid-state chemistry: Interatomic potentials for multicomponent systems [J]. Physical Review B,1989,39(8):5566. doi: 10.1103/PhysRevB.39.5566
[36]	MAYO S L, OLAFSON B D, GODDARD W A. DREIDING: A generic force field for molecular simulations [J]. The Journal of Physical Chemistry,1990,94(26):8897-8909. doi: 10.1021/j100389a010
[37]	ISONO Y, TANAKA T. Three-dimensional molecular dynamics simulation of atomic scale precision processing using a pin tool [J]. JSME International Journal Series A,1997,40(3):211-218. doi: 10.1299/jsmea.40.211
[38]	GOEL S, LUO X C, REUBEN R L. Shear instability of nanocrystalline silicon carbide during nanometric cutting [J]. Applied Physics Letters,2012,100(23):231902. doi: 10.1063/1.4726036
[39]	CROSS G L W. Isolation leads to change [J]. Nature Nanotechnology,2011,6(8):467-468. doi: 10.1038/nnano.2011.124
[40]	SHIMIZU F, OGATA S, LI J. Theory of shear banding in metallic glasses and molecular dynamics calculations [J]. Materials Transactions,2007,48(11):2923-2927. doi: 10.2320/matertrans.MJ200769
[41]	SARASAMAK K, KULKARNI A J, ZHOU M, et al. Stability of wurtzite, unbuckled wurtzite, and rocksalt phases of SiC, GaN, InN, ZnO, and CdSe under loading of different triaxialities [J]. Physical Review B,2008,77(2):024104. doi: 10.1103/PhysRevB.77.024104
[42]	QIAN Y, SHANG F L, WAN Q, et al. A molecular dynamics study on indentation response of single crystalline wurtzite GaN [J]. Journal of Applied Physics,2018,124(11):115102. doi: 10.1063/1.5041738
[43]	STUKOWSKI A, BULATOV V V, ARSENLIS A. Automated identification and indexing of dislocations in crystal interfaces [J]. Modelling and Simulation in Materials Science and Engineering,2012,20(8):085007. doi: 10.1088/0965-0393/20/8/085007
[44]	STUKOWSKI A, ALBE K. Extracting dislocations and non-dislocation crystal defects from atomistic simulation data [J]. Modelling and Simulation in Materials Science and Engineering,2010,18(8):085001. doi: 10.1088/0965-0393/18/8/085001
[45]	WILLIAMS B E, GLASS J T. Characterization of diamond thin films: Diamond phase identification, surface morphology, and defect structures [J]. Journal of Materials Research,1989,4(2):373-384. doi: 10.1557/JMR.1989.0373
[46]	WANG H, DONG Z G, YUAN S, et al. Effects of tool geometry on tungsten removal behavior during nano-cutting [J]. International Journal of Mechanical Sciences,2022,225:107384. doi: 10.1016/j.ijmecsci.2022.107384
[47]	WU Y, RAO Q, QIN Z, et al. A distinctive material removal mechanism in the diamond grinding of (0001)-oriented single crystal gallium nitride and its implications in substrate manufacturing of brittle materials [J]. International Journal of Machine Tools and Manufacture,2024,203:104222. doi: 10.1016/j.ijmachtools.2024.104222
[48]	LI C, PIAO Y C, MENG B B, et al. Anisotropy dependence of material removal and deformation mechanisms during nanoscratch of gallium nitride single crystals on (0001) plane [J]. Applied Surface Science,2022,578:152028. doi: 10.1016/j.apsusc.2021.152028
[49]	AHN Y, FARRIS T N, CHANDRASEKAR S. Sliding micro indentation fracture of brittle materials: Role of elastic stress fields [J]. Mechanics of Materials,1998,29(3/4):143-152.
[50]	ZHANG L, ZHAO H W, MA Z C, et al. A study on phase transformation of monocrystalline silicon due to ultra-precision polishing by molecular dynamics simulation [J]. AIP Advances,2012,2(4):042116. doi: 10.1063/1.4763462
[51]	GAO T H, MAO S Y, LI L X, et al. Effect of graphene on the surface nanomechanical behavior and subsurface layer of GaN damage during nanogrinding using molecular dynamics simulation [J]. Micro and Nanostructures,2023,184:207694. doi: 10.1016/j.micrna.2023.207694
[52]	BEREND D, BENJAMIN B, TOBIAS P, et al. Modeling of stresses at the cutting wedge in the interrupted cut for the design of the cutting edge microgeometry [J]. Procedia CIRP,2023,117:299-304. doi: 10.1016/j.procir.2023.03.051
[53]	TIAN C J, WENG J, ZHUANG K J, et al. The role of tool edge geometry on material removal and surface integrity in cutting metal matrix composites [J]. Journal of Manufacturing Processes,2025,137:135-149. doi: 10.1016/j.jmapro.2025.01.096

Relative Articles

Supplements(0)

Cited By

Proportional views

Proportional views

通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142

Figures(17) / Tables(2)

Get Citation

PDF

XML

Article Metrics

Article views (43) PDF downloads(0)

Effect of tool angle in nanocutting of single crystal GaN using diamond cutter

doi: 10.13394/j.cnki.jgszz.2024.0186

Abstract

References

Proportional views

Catalog

通讯作者: 陈斌, bchen63@163.com

Article Metrics

Proportional views

Related

Effect of tool angle in nanocutting of single crystal GaN using diamond cutter

doi: 10.13394/j.cnki.jgszz.2024.0186

Abstract

References

Proportional views

Catalog

通讯作者: 陈斌, bchen63@163.com

Article Metrics

Proportional views

Related

Export File

Citation

Format

Content