Role of interatomic potentials in molecular dynamics simulations of silicon nanomachining

doi:10.1007/s40436-024-00544-7

Abstract

Abstract: This investigation examines the impact of diverse interatomic potentials on the molecular dynamics simulation results of deformation and microstructural evolution during nanomachining. The results revealed that the application of the Stillinger-Weber (SW) potential led to the occurrence of significant stacking faults and dislocations. Conversely, the Tersoff potential prevented the initiation of dislocations during the loading segment. The Tersoff potential adept representation of the high-pressure phase transformation of monocrystalline silicon throughout the nanoindentation more accurately predicted mechanical parameters when compared with experimental data. Analytical bond-order potential (ABOP) accurately delineated the deformation mechanisms, including dislocation nucleation and amorphization, during nanoscratching. In contrast, the SW potential tended to underestimate the generation of high-pressure phases, with dislocation nucleation predicted by the SW potential dominating the plastic deformation of monocrystalline Si, contradicting the experimental observations. Consequently, this study concludes that the Tersoff potential and ABOP are the preferred choices for investigating the behavior of monocrystalline Si under nanomachining conditions.

The full text can be downloaded at https://link.springer.com/article/10.1007/s40436-024-00544-7

Key words: Effect of potentials, Molecular dynamics, Monocrystalline silicon, Nanomachining

Yi-Fan Li, Liang-Chi Zhang. Role of interatomic potentials in molecular dynamics simulations of silicon nanomachining[J]. Advances in Manufacturing, 2025, 13(2): 265-283.

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References

[1] Mylvaganam K, Zhang LC (2014) Effect of residual stresses on the stability of bct-5 silicon. Comput Mater Sci 81:10-14
[2] Zarudi I, Zou J, Zhang LC (2003) Microstructures of phases in indented silicon: a high resolution characterization. Appl Phys Lett 82(6):874-876
[3] Biddut AQ, Zhang LC, Ali YM et al (2009) Achieving a damage-free polishing of mono-crystalline silicon. Key Eng Mater 389:504-509
[4] Bradby JE, Williams JS, Swain MV (2003) In situ electrical characterization of phase transformations in Si during indentation. Phys Rev B 67(8):085205. https://doi.org/10.1103/PhysRevB.67.085205
[5] Hanfland M, Schwarz U, Syassen K et al (1999) Crystal structure of the high-pressure phase silicon VI. Phys Rev Lett 82(6):1197-1200
[6] Goel S, Luo X, Agrawal A et al (2015) Diamond machining of silicon: a review of advances in molecular dynamics simulation. Int J Mach Tools Manuf 88:131-164
[7] Cheong WCD, Zhang LC, Tanaka H (2001) Some essentials of simulating nano-surfacing processes using the molecular dynamics method. Key Eng Mater 196:31-42
[8] Brenner DW (2000) The art and science of an analytic potential. Phys Status Solidi B Basic Res 217(1):23-40
[9] Stillinger FH, Weber TA (1985) Computer simulation of local order in condensed phases of silicon. Phys Rev B 31(8):5262. https://doi.org/10.1103/PhysRevB.31.5262
[10] Tersoff J (1989) Modeling solid-state chemistry: interatomic potentials for multicomponent systems. Phys Rev B 39(8):5566-5568
[11] Erhart P, Able K (2005) Analytical potential for atomistic simulations of silicon, carbon, and silicon carbide. Phys Rev B 71(3):035211. https://doi.org/10.1103/PhysRevB.71.035211
[12] Zhang J, Zhang J, Wang Z et al (2017) Interaction between phase transformations and dislocations at incipient plasticity of monocrystalline silicon under nanoindentation. Comput Mater Sci 131:55-61
[13] Sun J, Cheng L, Han J et al (2017) Nanoindentation induced deformation and pop-in events in a silicon crystal: molecular dynamics simulation and experiment. Sci Rep 7(1):10282. https://doi.org/10.1038/s41598-017-11130-2
[14] Han J, Sun J, Xu S et al (2018) Deformation mechanisms at multiple pop-ins under spherical nanoindentation of (1 1 1) Si. Comput Mater Sci 143:480-485
[15] Kim DE, Oh SI (2006) Atomistic simulation of structural phase transformations in monocrystalline silicon induced by nanoindentation. Nanotechnology 17(9):2259. https://doi.org/10.1088/0957-4484/17/9/031
[16] Sun J, Ma A, Jiang J et al (2016) Orientation-dependent mechanical behavior and phase transformation of mono-crystalline silicon. J Appl Phys 119(9):095904. https://doi.org/10.1063/1.4942933
[17] Dai H, Zhang F, Zhou Y et al (2019) Numerical study of three-body diamond abrasive nanoindentation of single-crystal Si by molecular dynamics simulation. Appl Phys A 125:1-10
[18] Zhang LC, Tanaka H (1999) On the mechanics and physics in the nano-indentation of silicon monocrystals. JSME Int J A-Solid M 42(4):546-559
[19] Cheong WCD, Zhang LC (2000) Molecular dynamics simulation of phase transformations in silicon monocrystals due to nano-indentation. Nanotechnology 11(3):173. https://doi.org/10.1088/0957-4484/11/3/307
[20] Cheong WCD, Zhang LC (2000) Effect of repeated nano-indentations on the deformation in monocrystalline silicon. J Mater Sci Lett 19:439-442
[21] Mylvaganam K, Zhang LC (2009) Scale effect of nano-indentation of silicon-a molecular dynamics investigation. Key Eng Mater 389:521-526
[22] Mylvaganam K, Zhang LC, Eyben P et al (2009) Evolution of metastable phases in silicon during nanoindentation: mechanism analysis and experimental verification. Nanotechnology 20(30):305705. https://doi.org/10.1088/0957-4484/20/30/305705
[23] Vodenitcharova T, Zhang LC (2003) A mechanics prediction of the behaviour of mono-crystalline silicon under nano-indentation. Int J Solids Struct 40(12):2989-2998
[24] Fang Q, Zhang L (2013) Emission of partial dislocations in silicon under nanoindentation. J Mater Res 28(15):1995-2003
[25] Stukowski A (2009) Visualization and analysis of atomistic simulation data with OVITO-the open visualization tool. Modell Simul Mater Sci Eng 18(1):015012. https://doi.org/10.1088/0965-0393/18/1/015012
[26] Fan X, Rui Z, Cao H et al (2019) Nanoindentation of γ-TiAl with different crystal surfaces by molecular dynamics simulations. Materials 12(5):770. https://doi.org/10.3390/ma12050770
[27] Li D (2008) Research on mechanism of nano-machining single crystal silicon and influencing factors by molecular dynamics. Dissertation, Harbin Institute of Technology
[28] Sun J, Xu B, Zhuo X et al (2020) Investigation of indenter-size-dependent nanoplasticity of silicon by molecular dynamics simulation. ACS Appl Electron Mater 2(9):3039-3047
[29] Chang L, Zhang L (2009) Mechanical behavior characterisation of silicon and effect of loading rate on pop-in: a nanoindentation study under ultra-low loads. Mater Sci Eng A 506(1/2):125-129
[30] Johnson KL, Kendall K, Roberts AD (1971) Surface energy and the contact of elastic solids. Proc R Soc Lond A 324(1558):301-313
[31] Balamane H, Halicioglu T, Tiller WA (1992) Comparative study of silicon empirical interatomic potentials. Phys Rev B 46(4):2250. https://doi.org/10.1103/PhysRevB.46.2250
[32] Zhang Z, Stukowski A, Urbassek HM (2016) Interplay of dislocation-based plasticity and phase transformation during Si nanoindentation. Comput Mater Sci 119:82-89
[33] Zhang L, Tanaka H (1998) Atomic scale deformation in silicon monocrystals induced by two-body and three-body contact sliding. Tribol Int 31(8):425-433
[34] Zhang LC (2004) Plasticity in monocrystalline silicon: experiment and modelling. Key Eng Mater 274:1-10
[35] Li Z, Li Y, Zhang L (2024) On the deformation mechanism and dislocations evolution in monocrystalline silicon under ramp nanoscratching. Tribol Int 193:109395. https://doi.org/10.1016/j.triboint.2024.109395
[36] Mylvaganam K, Zhang LC (2009) Nanoscratching-induced phase transformation of monocrystalline silicon-the depth-of-cut effect. Adv Mater Res 76:387-391
[37] Mylvaganam K, Zhang LC (2012) Effect of bct-5 Si on the indentation of monocrystalline silicon. Appl Mech Mater 117:666-669
[38] Dai H, Du H, Chen J et al (2019) Investigation of tool geometry in nanoscale cutting single-crystal copper by molecular dynamics simulation. Proc Inst Mech Eng Part J J Eng Tribol 233(8):1208-1220
[39] Liu B, Xu Z, Chen C et al (2020) Numerical and experimental investigation on ductile deformation and subsurface defects of monocrystalline silicon during nano-scratching. Appl Surf Sci 528:147034. https://doi.org/10.1016/j.apsusc.2020.147034
[40] Li J, Fang Q, Liu Y et al (2014) A molecular dynamics investigation into the mechanisms of subsurface damage and material removal of monocrystalline copper subjected to nanoscale high speed grinding. Appl Surf Sci 303:331-343
[41] Tong Z, Liang Y, Jiang X et al (2014) An atomistic investigation on the mechanism of machining nanostructures when using single tip and multi-tip diamond tools. Appl Surf Sci 290:458-465
[42] Dai H, Chen G, Zhou C et al (2017) A numerical study of ultraprecision machining of monocrystalline silicon with laser nano-structured diamond tools by atomistic simulation. Appl Surf Sci 393:405-416
[43] Mylvaganam K, Zhang L (2015) Effect of crystal orientation on the formation of bct-5 silicon. Appl Phys A 120:1391-1398
[44] Kim DE, Oh SI (2008) Deformation pathway to high-pressure phases of silicon during nanoindentation. J Appl Phys 104(1):013502. https://doi.org/10.1063/1.2949404
[45] Hebbache M, Zemzemi M (2003) Nanoindentation of silicon and structural transformation: three-dimensional contact theory. Phys Rev B 67(23):233302. https://doi.org/10.1103/PhysRevB.67.233302
[46] Lorenz D, Zeckzer A, Hilpert U et al (2003) Pop-in effect as homogeneous nucleation of dislocations during nanoindentation. Phys Rev B 67(17):172101. https://doi.org/10.1103/PhysRevB.67.172101
[47] PastewkaL KA, Klemenz A, Gumbsch P et al (2013) Screened empirical bond-order potentials for Si-C. Phys Rev B 87(20):205410. https://doi.org/10.1103/PhysRevB.87.205410
[48] Pizzagalli L, Godet J, Guénolé J et al (2013) A new parametrization of the Stillinger-Weber potential for an improved description of defects and plasticity of silicon. J Phys Condens Matter 25(5):055801. https://doi.org/10.1088/0953-8984/25/5/055801