Advances in molecular dynamics simulation of ultra-precision machining of hard and brittle materials

Abstract

Hard and brittle materials, such as silicon, SiC, and optical glasses, are widely used in aerospace, military, integrated circuit, and other fields because of their excellent physical and chemical properties. However, these materials display poor machinability because of their hard and brittle properties. Damages such as surface micro-crack and subsurface damage often occur during machining of hard and brittle materials. Ultra-precision machining is widely used in processing hard and brittle materials to obtain nanoscale machining quality. However, the theoretical mechanism underlying this method remains unclear. This paper provides a review of present research on the molecular dynamics simulation of ultra-precision machining of hard and brittle materials. The future trends in this field are also discussed.

Keywords

MD simulation / ultra-precision machining / hard and brittle materials / machining mechanism / review

References

[1] Moriwaki T. Machinability of copper in ultra-precision micro diamond cutting. CIRP Annals—Manufacturing Technology, 1989, 38(1): 115–118

[2] Kim J D, Kim D S. Theoretical analysis of micro-cutting characteristics in ultra-precision machining. Journal of Materials Processing Technology, 1995, 49(3–4): 387–398

[3] Moriwaki T, Shamoto E. Ultraprecision diamond turning of stainless steel by applying ultrasonic vibration. CIRP Annals—Manufacturing Technology, 1991, 40(1): 559–562

[4] Ikawa N, Donaldson R R, Komanduri R, Ultraprecision metal cutting—The past, the present and the future. CIRP Annals—Manufacturing Technology, 1991, 40(2): 587–594

[5] Yuan J, Zhang F, Dai Y, Development research of science and technologies in ultra-precision machining field. Journal of Mechanical Engineering, 2010, 46(15): 161–177 (in Chinese)

[6] Naoya I, Shoichi S. Accuracy problems in ultra-precision metal cutting. Journal of the Japan Society of Precision Engineering, 1986, 52(12): 2000–2004 (in Japanese)

[7] Yuan Z. New developments of precision and ultra-precision manufacturing technology. Tool Engineering, 2006, 40(3): 3–9 (in Chinese)

[8] Fang F, Wu H, Liu Y. Modelling and experimental investigation on nanometric cutting of monocrystalline silicon. International Journal of Machine Tools and Manufacture, 2005, 45(15): 1681–1686

[9] Arif M, Zhang X, Rahman M , A predictive model of the critical undeformed chip thickness for ductile–brittle transition in nano-machining of brittle materials. International Journal of Machine Tools and Manufacture, 2013, 64: 114–122

[10] Venkatachalam S, Li X, Liang S Y. Predictive modeling of transition undeformed chip thickness in ductile-regime micro-machining of single crystal brittle materials. Journal of Materials Processing Technology, 2009, 209(7): 3306–3319

[11] Alder B J, Wainwright T E. Studies in molecular dynamics. I. General method. Journal of Chemical Physics, 1959, 31(2): 459–466

[12] Komanduri R, Chandrasekaran N, Raff L M. Effect of tool geometry in nanometric cutting: A molecular dynamics simulation approach. Wear, 1998, 219(1): 84–97

[13] Cai M, Li X, Rahman M. Study of the mechanism of nanoscale ductile mode cutting of silicon using molecular dynamics simulation. International Journal of Machine Tools and Manufacture, 2007, 47(1): 75–80

[14] Inamura T, Shimada S, Takezawa N, Brittle–ductile transition phenomena observed in computer simulations of machining defect-free monocrystalline silicon. CIRP Annals—Manufacturing Technology, 1997, 46(1): 31–34

[15] Jabraoui H, Achhal E M, Hasnaoui A, Molecular dynamics simulation of thermodynamic and structural properties of silicate glass: Effect of the alkali oxide modifiers. Journal of Non-Crystalline Solids, 2016, 448: 16–26

[16] Liang Y, Miranda C R, Scandolo S. Mechanical strength and coordination defects in compressed silica glass: Molecular dynamics simulations. Physical Review B: Condensed Matter and Materials Physics, 2007, 75(2): 024205

[17] Komanduri R, Ch and rasekaran N, Raff L M. Molecular dynamics simulation of the nanometric cutting of silicon. Philosophical Magazine Part B, 2001, 81(12): 1989–2019

[18] Lin B, Wu H, Zhu H, Study on mechanism for material removal and surface generation by molecular dynamics simulation in abrasive processes. Key Engineering Materials, 2004, 259–260: 211–215

[19] Rentsch R, Inasaki I. Molecular dynamics simulation for abrasive process. CIRP Annals—Manufacturing Technology, 1994, 43(1): 327–330

[20] Lai M, Zhang X, Fang F, et al. Study on nanometric cutting of germanium by molecular dynamics simulation. Nanoscale Research Letters, 2013, 8(1): 13

[21] Han X, Hu Y, Yu S. Investigation of material removal mechanism of silicon wafer in the chemical mechanical polishing process using molecular dynamics simulation method. Applied Physics A, Materials Science & Processing, 2009, 95(3): 899–905

[22] Fang F, Wu H, Zhou W, et al. A study on mechanism of nano-cutting single crystal silicon. Journal of Materials Processing Technology, 2007, 184(1–3): 407–410

[23] Yuan Z, Zhou M, Dong S. Effect of diamond tool sharpness on minimum culling thickness and cutting surface integrity in ultraprecision machining. Journal of Materials Processing Technology, 1996, 62(4): 327–330

[24] Komanduri R, Chandrasekaran N, Raff L M. Effect of tool geometry in nanometric cutting: A molecular dynamics simulation approach. Wear, 1998, 219(1): 84–97

[25] Komanduri R, Chandrasekaran N, Raff L M. MD simulation of exit failure in nanometric cutting. Materials Science and Engineering: A, 2001, 311(1–2): 1–12

[26] Han X, Lin B, Yu S, et al.Investigation of tool geometry in nanometric cutting by molecular dynamics simulation. Journal of Materials Processing Technology, 2002, 129: 105–108

[27] Rentsch R, Inasaki I.Effects of fluids on the surface generation in material removal processes: Molecular dynamics simulation. CIRP Annals—Manufacturing Technology, 2006, 55(1): 601–604

[28] Rappaport D C. The Art of Molecular Dynamics Simulation.Cambridge: Cambridge University Press, 1995

[29] King R F, Tabor D. The strength properties and frictional behavior of brittle solids. Proceedings of the Royal Society of London. Series A, Mathematical and Physical Sciences, 1954, 223(1153): 225–238

[30] Bridgman P W, Šimon I. Effects of very high pressures on glass. Journal of Applied Physics, 1953, 24(4): 405–413

[31] Jasinevicius R G, Duduch J G, Montanari L, Dependence of brittle-to-ductile transition on crystallographic direction in diamond turning of single-crystal silicon. Proceedings of the Institution of Mechanical Engineers, Part B, Journal of Engineering Manufacture, 2012, 226(3): 445–458

[32] Goel S, Luo X, Comley P, et al. Brittle–ductile transition during diamond turning of single crystal silicon carbide. International Journal of Machine Tools and Manufacture, 2013, 65: 15–21

[33] Nakasuji T, Kodera S, Hara S, Diamond turning of brittle materials for optical components. CIRP Annals—Manufacturing Technology, 1990, 39(1): 89–92

[34] Shimada S, Ikawa N, Inamura T, Brittle–ductile transition phenomena in microindentation and micromachining. CIRP Annals—Manufacturing Technology, 1995, 44(1): 523–526

[35] Tanaka H, Shimada S, Ikawa N. Brittle–ductile transition in monocrystalline silicon analysed by molecular dynamics simulation. Proceedings of the Institution of Mechanical Engineers, Part C, Journal of Mechanical Engineering Science, 2004, 218(6): 583–590

[36] Cai M, Li X, Rahman M. Study of the mechanism of nanoscale ductile mode cutting of silicon using molecular dynamics simulation. International Journal of Machine Tools and Manufacture, 2007, 47(1): 75–80

[37] Cai M, Li X, Rahman M. Study of the temperature and stress in nanoscale ductile mode cutting of silicon using molecular dynamics simulation. Journal of Materials Processing Technology, 2007, 192–193: 607–612

[38] Yan J, Takahashi H, Tamaki J, Nanoindentation tests on diamond-machined silicon wafers. Applied Physics Letters, 2005, 86(18): 181913

[39] Zhao H, Shi C, Zhang P, Research on the effects of machining-induced subsurface damages on mono-crystalline silicon via molecular dynamics simulation. Applied Surface Science, 2012, 259(15): 66–71

[40] Komanduri R, Chandrasekaran N, Raff L M. MD simulation of indentation and scratching of single crystal aluminum. Wear, 2000, 240(1–2): 113–143

[41] Yamakov V, Wolf D, Phillpot S R. Deformation twinning in nanocrystalline Al by molecular dynamics simulation. Acta Materialia, 2002, 50(20): 5005–5020

[42] Yamakov V, Wolf D, Phillpot S R, Dislocation-dislocation and dislocation-twin reactions in nanocrystalline Al by molecular dynamics simulation. Acta Materialia, 2003, 51(14): 4135–4147

[43] Wang Q, Bai Q, Chen J, Subsurface defects structural evolution in nano-cutting of single crystal copper. Applied Surface Science, 2015, 344: 38–46

[44] Zhang J, Sun T, Yan Y, Molecular dynamics simulation of subsurface deformed layers in AFM-based nanometric cutting process. Applied Surface Science, 2008, 254(15): 4774–4779

[45] Mylvaganam K, Zhang L. Effect of crystal orientation on the formation of bct-5 silicon. Applied Physics A, Materials Science & Processing, 2015, 120(4): 1391–1398

[46] Mylvaganam K, Zhang L, Eyben P, Evolution of metastable phases in silicon during nanoindentation: Mechanism analysis and experimental verification. Nanotechnology, 2009, 20(30): 305705

[47] Kailer A, Gogotsi Y G, Nickel K G. Phase transformations of silicon caused by contact loading. Journal of Applied Physics, 1997, 81(7): 3057–3063

[48] Piltz R O, Maclean J R, Clark S J, Structure and properties of silicon XII: A complex tetrahedrally bonded phase. Physical Review B: Condensed Matter and Materials Physics, 1995, 52(6): 4072–4085

[49] Li J, Fang Q, Zhang L, Subsurface damage mechanism of high speed grinding process in single crystal silicon revealed by atomistic simulations. Applied Surface Science, 2015, 324: 464–474

[50] Fang Q, Zhang L. Prediction of the threshold load of dislocation emission in silicon during nanoscratching. Acta Materialia, 2013, 61(14): 5469–5476

[51] Yan J, Takahashi Y, Tamaki J, Ultraprecision machining characteristics of poly-crystalline germanium. International Journal. Series C, Mechanical Systems, Machine Elements and Manufacturing, 2006, 49(1): 63–69

[52] Venkatachalam S, Fergani O, Li X, Microstructure effects on cutting forces and flow stress in ultra-precision machining of polycrystalline brittle materials. Journal of Manufacturing Science and Engineering, 2015, 137(2): 021020

[53] Bradt R C, Evans A G. Fracture Mechanics of Ceramics.New York: Plenum Press, 1974

[54] Kurkjian C R. Strength of Inorganic Glass.New York: Plenum Press, 1985

[55] Guo X, Zhai C, Kang R, The mechanical properties of the scratched surface for silica glass by molecular dynamics simulation. Journal of Non-Crystalline Solids, 2015, 420: 1–6

[56] Zeidler A, Wezka K, Rowlands R F, High-pressure transformation of SiO₂ glass from a tetrahedral to an octahedral network: A joint approach using neutron diffraction and molecular dynamics. Physical Review Letters, 2014, 113(13): 135501

[57] Wu M, Liang Y, Jiang J, Structure and properties of dense silica glass. Scientific Reports, 2012, 2: 398

[58] Wang Y, Shi J, Ji C. A numerical study of residual stress induced in machined silicon surfaces by molecular dynamics simulation. Applied Physics (Berlin), 2014, 115(4): 1263–1279

[59] Cheng K, Luo X, Ward R, Modeling and simulation of the tool wear in nanometric cutting. Wear, 2003, 255(7–12): 1427–1432

[60] Wang Z, Liang Y, Chen M, Analysis about diamond tool wear in nano-metric cutting of single crystal silicon using molecular dynamics method. In: Proceedings of the 5th International Symposium on Advanced Optical Manufacturing and Testing Technologies: Advanced Optical Manufacturing Technologies. Dalian, 2010

[61] Goel S, Luo X, Reuben R. Wear mechanism of diamond tools against single crystal silicon in single point diamond turning process. Tribology International, 2013, 57: 272–281

[62] Cai M, Li X, Rahman M. Study of the mechanism of groove wear of the diamond tool in nanoscale ductile mode cutting of monocrystalline silicon. Journal of Manufacturing Science and Engineering, 2006, 129(2): 281–286

[63] Cai M B, Li X, Rahman M. Characteristics of “dynamic hard particles” in nanoscale ductile mode cutting of monocrystalline silicon with diamond tools in relation to tool groove wear. Wear, 2007, 263(7–12): 1459–1466

[64] Goel S, Luo X, Agrawal A, Diamond machining of silicon: A review of advances in molecular dynamics simulation. International Journal of Machine Tools and Manufacture, 2015, 88: 131–164

[65] Zhang L, Zhao H, Guo W, Quasicontinuum analysis of the effect of tool geometry on nanometriccutting of single crystal copper. International Journal for Light and Electron Optics, 2014, 125(2): 682–687

[66] Vatne I R, Østby E, Thaulow C, Quasicontinuum simulation of crack propagation in bcc-Fe. Materials Science and Engineering: A, 2011, 528(15): 5122–5134

[67] Pen H, Liang Y, Luo X, Multiscale simulation of nanometric cutting of single crystal copper and its experimental validation. Computational Materials Science, 2011, 50(12): 3431–3441

[68] Mylvaganam K, Zhang L. Effect of oxygen penetration in silicon due to nano-indentation. Nanotechnology, 2002, 13(5): 623–626

[69] Guo X, Zhai C, Liu Z, Effect of stacking fault in silicon induced by nanoindentation with MD simulation. Materials Science in Semiconductor Processing, 2015, 30: 112–117

Acknowledgments

The authors would like to acknowledge the financial support from the National Natural Science of China (General Program) (Grant No. 51575083), the Major Research plan of the National Natural Science Foundation of China (Grant No. 91323302), the Science Fund for Creative Research Groups (Grant No. 51621064), and the Young Scientists Fund of the National Natural Science Foundation of China (Grant No. 51505063).

RIGHTS & PERMISSIONS

2017 Higher Education Press and Springer-Verlag Berlin Heidelberg