Influence of microstructure on the cutting behaviour of silicon

We use molecular dynamics simulation to study the mechanisms of plasticity during cutting of monocrystalline and polycrystalline silicon. Three scenarios are considered: (i) cutting a single crystal silicon workpiece with a single crystal diamond tool, (ii) cutting a polysilicon workpiece with a single crystal diamond tool, and (iii) cutting a single crystal silicon workpiece with a polycrystalline diamond tool. A long-range analytical bond order potential is used in the simulations, providing a more accurate picture of the atomic-scale mechanisms of brittle fracture, ductile plasticity, and structural changes in silicon. The MD simulation results show a unique phenomenon of brittle cracking typically inclined at an angle of 45°–55° to the cut surface, leading to the formation of periodic arrays of nanogrooves in monocrystalline silicon, which is a new insight into previously published results. Furthermore, during cutting, silicon is found to undergo solid-state directional amorphisation without prior Si–I to Si-II (beta tin) transformation, which is in direct contrast to many previously published MD studies on this topic. Our simulations also predict that the propensity for amorphisation is significantly higher in single crystal silicon than in polysilicon, signifying that grain boundaries eases the material removal process.

[1]  J. Boland,et al.  A generalized description of the elastic properties of nanowires. , 2006, Nano letters.

[2]  R. Reuben,et al.  Brittle-ductile transition during diamond turning of single crystal silicon carbide , 2013 .

[3]  Xichun Luo,et al.  Molecular dynamics simulation investigation on the plastic flow behaviour of silicon during nanometric cutting , 2015 .

[4]  Peter Gumbsch,et al.  Screened empirical bond-order potentials for Si-C , 2013, 1301.2142.

[5]  A. E. Gee,et al.  Transmission electron microscopy of nanomachined silicon crystals , 1994 .

[6]  W. Gerberich,et al.  Deconfinement leads to changes in the nanoscale plasticity of silicon. , 2011, Nature nanotechnology.

[7]  M. Brede,et al.  The brittle-to-ductile transition in doped silicon as a model substance , 1988 .

[8]  Jiwang Yan,et al.  Fundamental investigation of subsurface damage in single crystalline silicon caused by diamond machining , 2009 .

[9]  W. Oliver,et al.  Hardness measurement at penetration depths as small as 20 nm , 1983 .

[10]  Steven D. Kenny,et al.  Atomistic simulations of structural transformations of silicon surfaces under nanoindentation , 2004 .

[11]  Alexander Stukowski,et al.  Extracting dislocations and non-dislocation crystal defects from atomistic simulation data , 2010 .

[12]  P. Haasen,et al.  The Brittle-Ductile Transition of Silicon , 1987 .

[13]  Tsunemoto Kuriyagawa,et al.  Effects of tool edge radius on ductile machining of silicon: an investigation by FEM , 2009 .

[14]  Robert Lewis Reuben,et al.  Influence of temperature and crystal orientation on tool wear during single point diamond turning of silicon , 2012 .

[15]  Hao Wu,et al.  Fundamental investigations of cutting of silicon for photovoltaic applications , 2012 .

[16]  A. Stukowski,et al.  Plastic deformation of nanocrystalline Pd–Au alloys: On the interplay of grain boundary solute segregation, fault energies and grain size , 2011 .

[17]  R. Reuben,et al.  Wear mechanism of diamond tools against single crystal silicon in single point diamond turning process , 2013 .

[18]  V. Bulatov,et al.  Automated identification and indexing of dislocations in crystal interfaces , 2012 .

[19]  E. Makino,et al.  Ductile-regime turning mechanism of single-crystal silicon , 1996 .

[20]  G. Cross,et al.  Room temperature mechanical thinning and imprinting of solid films. , 2007, Nano letters.

[21]  Robert Lewis Reuben,et al.  Replacing diamond cutting tools with CBN for efficient nanometric cutting of silicon , 2012 .

[22]  Kausala Mylvaganam,et al.  Nanotwinning in monocrystalline silicon upon nanoscratching , 2011 .

[23]  E. Stach,et al.  Room temperature dislocation plasticity in silicon , 2005 .

[24]  Ranga Komanduri,et al.  Monte Carlo simulations of void-nucleated melting of silicon via modification in the Tersoff potential parameters , 2005 .

[25]  Laurent Capolungo,et al.  Virtual diffraction analysis of Ni [0 1 0] symmetric tilt grain boundaries , 2013 .

[26]  P. Erhart,et al.  Analytical potential for atomistic simulations of silicon, carbon, and silicon carbide , 2005 .

[27]  Steve Plimpton,et al.  Fast parallel algorithms for short-range molecular dynamics , 1993 .

[28]  Liangchi Zhang,et al.  Molecular dynamics simulation of phase transformations in silicon monocrystals due to nano-indentation , 2000 .

[29]  Qihong Fang,et al.  Prediction of the threshold load of dislocation emission in silicon during nanoscratching , 2013 .

[30]  Mizushima,et al.  Ideal crystal stability and pressure-induced phase transition in silicon. , 1994, Physical review. B, Condensed matter.

[31]  G. Cross.  Silicon nanoparticles: isolation leads to change. , 2011, Nature nanotechnology.

[32]  Robert Lewis Reuben,et al.  Anisotropy of single-crystal 3C–SiC during nanometric cutting , 2013 .

[33]  Robert Lewis Reuben,et al.  Diamond machining of silicon: A review of advances in molecular dynamics simulation , 2015 .

[34]  D. Warner,et al.  Investigation of crack tip dislocation emission in aluminum using multiscale molecular dynamics simulation and continuum modeling , 2014 .

[35]  J. Gilman.  Mechanism of shear-induced metallization , 1995 .

[36]  R. Cahn.  Metallic solid silicon , 1992, Nature.

[37]  Ju Li,et al.  Theory of Shear Banding in Metallic Glasses and Molecular Dynamics Calculations , 2007 .

[38]  J. Tersoff,et al.  Modeling solid-state chemistry: Interatomic potentials for multicomponent systems. , 1989, Physical review. B, Condensed matter.

[39]  Xichun Luo,et al.  Nanoindentation of polysilicon and single crystal silicon: Molecular dynamics simulation and experimental validation , 2014 .

[40]  Tersoff.  Erratum: Modeling solid-state chemistry: Interatomic potentials for multicomponent systems , 1990, Physical review. B, Condensed matter.

[41]  A. Stukowski.  Visualization and analysis of atomistic simulation data with OVITO–the Open Visualization Tool , 2009 .

[42]  R. Reuben,et al.  Shear instability of nanocrystalline silicon carbide during nanometric cutting , 2012 .

[43]  S. K. Pradhan,et al.  Preparation of nanodimensional CdS by chemical dipping technique and their characterization , 2011 .

[44]  Fengzhou Fang,et al.  Study on critical rake angle in nanometric cutting , 2012 .

[45]  Alexander Stukowski,et al.  Atomistic investigation on the structure–property relationship during thermal spray nanoparticle impact , 2014 .

[46]  S. Goedecker,et al.  Energy landscape of silicon tetra‐interstitials using an optimized classical potential , 2011 .

[47]  S. I. Oh,et al.  Atomistic simulation of structural phase transformations in monocrystalline silicon induced by nanoindentation , 2006 .

[48]  Tsunemoto Kuriyagawa,et al.  Ductile regime turning at large tool feed , 2002 .

[49]  K. V. Shanavas,et al.  Pressure induced crystallization in amorphous silicon , 2011 .

[50]  O. Auciello,et al.  Status review of the science and technology of ultrananocrystalline diamond (UNCD™) films and application to multifunctional devices , 2010 .

[51]  Xichun Luo,et al.  Atomistic aspects of ductile responses of cubic silicon carbide during nanometric cutting , 2011, Nanoscale research letters.