Abstract
The mechanical properties and deformation behaviors of monocrystalline silicon coated by an amorphous SiO2 film with different thicknesses are explored by nanoindentation process with molecular dynamics (MD) simulation. The results indicate that the calculated indentation modulus increases with the growing indentation depth for monocrystalline silicon with and without amorphous SiO2 film, while the modulus decreases with increasing film thickness at the same indentation depth. The derived hardness during indentation process, which is more sensitive to amorphous SiO2 film thickness, is complex due to the plastic deformation of SiO2 film, illustrating a deformation-induced softening behavior. The plastic deformation of amorphous SiO2 film exhibits four periods during whole indentation process, namely densification, densification–rupture transition, rupture during loading and elastic recovery during unloading, which are reasonably verified by CN number of silicon atoms and Si–O bond number within SiO2 film as a function of indentation depth. It is concluded that the SiO2 film acts as a medium to dissipate the energy and to transmit the stress from indenter to underlying silicon substrate. The MD results show that the differences of phase distribution between silicon with and without SiO2 film at the same penetration depth are driven by the stress.
Similar content being viewed by others
References
Wang X, Kim SH, Chen C, Chen L, He H, Qian L (2015) Humidity dependence of tribochemical wear of monocrystalline silicon. ACS Appl Mater Interfaces 7:14785–14792
Lee Y, Seo Y-J, Jeong H (2012) Evaluation of oxide-chemical mechanical polishing characteristics using ceria-mixed abrasive slurry. Electron Mater Lett 8:523–528
Chagarov E, Adams JB (2003) Molecular dynamics simulations of mechanical deformation of amorphous silicon dioxide during chemical–mechanical polishing. J Appl Phys 94:3853–3861
Qin K, Moudgil B, Park CW (2004) A chemical mechanical polishing model incorporating both the chemical and mechanical effects. Thin Solid Films 446:277–286
Chen Y, Li Z, Qin J, Chen A (2016) Monodispersed mesoporous silica (mSiO(2)) spheres as abrasives for improved chemical mechanical planarization performance. J Mater Sci 51:5811–5822. https://doi.org/10.1007/s10853-016-9882-y
Xu J, Luo JB, Wang LL, Lu XC (2007) The crystallographic change in sub-surface layer of the silicon single crystal polished by chemical mechanical polishing. Tribol Int 40:285–289
Estragnat E, Tang G, Liang H, Jahanmir S, Pei P, Martin JM (2004) Experimental investigation on mechanisms of silicon chemical mechanical polishing. J Electron Mater 33:334–339
Pietsch GJ, Chabal YJ, Higashi GS (1995) The atomic-scale removal mechanism during chemomechanical polishing of Si(100) and Si(111). Surf Sci 331:395–401
Oliver WC, Pharr GM (2004) Measurement of hardness and elastic modulus by instrumented indentation: advances in understanding and refinements to methodology. J Mater Res 19:3–20
Cai X, Bangert H (1995) Hardness measurements of thin films-determining the critical ratio of depth to thickness using FEM. Thin Solid Films 264:59–71
Tabor D (1951) The hardness of metals. Meas Tech 5:281
Ma ZS, Zhou YC, Long SG, Lu C (2012) On the intrinsic hardness of a metallic film/substrate system: indentation size and substrate effects. Int J Plast 34:1–11
Asif SAS, Wahl KJ, Colton RJ (2000) The influence of oxide and adsorbates on the nanomechanical response of silicon surfaces. J Mater Res 15:546–553
Chu JP, Jang JSC, Huang JC, Chou HS, Yang Y, Ye JC, Wang YC, Lee JW, Liu FX, Liaw PK, Chen YC, Lee CM, Li CL, Rullyani C (2012) Thin film metallic glasses: unique properties and potential applications. Thin Solid Films 520:5097–5122
Luo JF, Dornfeld DA (2001) Material removal mechanism in chemical mechanical polishing: theory and modeling. IEEE Trans Semicond Manuf 14:112–133
Cruz-Chu ER, Aksimentiev A, Schulten K (2006) Water-silica force field for simulating nanodevices. J Phys Chem B 110:21497–21508
Jin W, Kalia RK, Vashishta P, Rino JP (1993) Structural transformation, intermediate-range order, and dynamical behavior of SiO2 glass at high-pressures. Phys Rev Lett 71:3146–3149
Ryuo E, Wakabayashi D, Koura A, Shimojo F (2017) Ab initio simulation of permanent densification in silica glass. Phys Rev B 96:054206
Wang J, Rajendran AM, Dongare AM (2015) Atomic scale modeling of shock response of fused silica and α-quartz. J Mater Sci 50:8128–8141. https://doi.org/10.1007/s10853-015-9386-1
Wu M, Liang YF, Jiang JZ, Tse JS (2012) Structure and properties of dense silica glass. Sci Rep 2:398
Chowdhury SC, Haque BZ, Gillespie JW (2016) Molecular dynamics simulations of the structure and mechanical properties of silica glass using ReaxFF. J Mater Sci 51:10139–10159. https://doi.org/10.1007/s10853-016-0242-8
Chen RL, Wu YH, Lei H, Jiang RR, Liang M (2014) Study of material removal processes of the crystal silicon substrate covered by an oxide film under a silica cluster impact: molecular dynamics simulation. Appl Surf Sci 305:609–616
van Duin ACT, Strachan A, Stewman S, Zhang QS, Xu X, Goddard WA (2003) ReaxFF(SiO) reactive force field for silicon and silicon oxide systems. J Phys Chem A 107:3803–3811
Plimpton S (1995) Fast parallel algorithms for short-range molecular-dynamics. J Comput Phys 117:1–19
Tersoff J (1989) Modeling solid-state chemistry—interatomic potentials for multicomponent systems. Phys Rev B 39:5566–5568
Munetoh S, Motooka T, Moriguchi K, Shintani A (2007) Interatomic potential for Si–O systems using Tersoff parameterization. Comput Mater Sci 39:334–339
Zhao S, Xue J (2015) Modification of graphene supported on SiO2 substrate with swift heavy ions from atomistic simulation point. Carbon 93:169–179
Shi J, Chen J, Wei X, Fang L, Sun K, Sun J, Han J (2017) Influence of normal load on the three-body abrasion behaviour of monocrystalline silicon with ellipsoidal particle. RSC Adv 7:30929–30940
Goel S, Kovalchenko A, Stukowski A, Cross G (2016) Influence of microstructure on the cutting behaviour of silicon. Acta Mater 105:464–478
Xu KW, Hou GL, Hendrix BC, He JW, Sun Y, Zheng S, Bloyce A, Bell T (1998) Prediction of nanoindentation hardness profile from a load-displacement curve. J Mater Res 13:3519–3526
Schiffmann KI (2011) Determination of fracture toughness of bulk materials and thin films by nanoindentation: comparison of different models. Phil Mag 91:1163–1178
Huang H, Zhao HW, Shi CL, Zhang L, Wan SG, Geng CY (2013) Randomness and statistical laws of indentation-induced pop-out in single crystal silicon. Materials 6:1496–1505
Saha R, Nix WD (2002) Effects of the substrate on the determination of thin film mechanical properties by nanoindentation. Acta Mater 50:23–38
Chen R, Luo J, Guo D, Lu X (2008) Extrusion formation mechanism on silicon surface under the silica cluster impact studied by molecular dynamics simulation. J Appl Phys 104:104907
Pharr GM (1998) Measurement of mechanical properties by ultra-low load indentation. Mater Sci Eng, A 253:151–159
Komanduri R, Chandrasekaran N, Raff LM (2000) MD simulation of indentation and scratching of single crystal aluminum. Wear 240:113–143
Mulliah D, Kenny SD, McGee E, Smith R, Richter A, Wolf B (2006) Atomistic modelling of ploughing friction in silver, iron and silicon. Nanotechnology 17:1807–1818
Fang T-H, Chang W-J, Weng C-I (2006) Nanoindentation and nanomachining characteristics of gold and platinum thin films. Mater Sci Eng, A 430:332–340
Rimsza JM, Yeon J, van Duin ACT, Du J (2016) Water interactions with nanoporous silica: comparison of ReaxFF and ab initio based molecular dynamics simulations. J Phys Chem C 120:24803–24816
Shi J, Chen J, Fang L, Sun K, Sun J, Han J (2018) Atomistic scale nanoscratching behavior of monocrystalline Cu influenced by water film in CMP process. Appl Surf Sci 435:983–992
Sun J, Fang L, Han J, Han Y, Chen H, Sun K (2013) Abrasive wear of nanoscale single crystal silicon. Wear 307:119–126
Sun JP, Li C, Jing H, Ma AB, Fang L (2017) Nanoindentation induced deformation and pop-in events in a silicon crystal: molecular dynamics simulation and experiment. Sci Rep 7:10282
Liu Q, Wang L, Shen S (2015) Effect of surface roughness on elastic limit of silicon nanowires. Comput Mater Sci 101:267–274
Bradby JE, Williams JS, Wong-Leung J, Swain MV, Munroe P (2002) Nanoindentation-induced deformation of Ge. Appl Phys Lett 80:2651–2653
Chen J, Shi J, Wang Y, Sun J, Han J, Sun K, Fang L (2018) Nanoindentation and deformation behaviors of silicon covered with amorphous SiO2: a molecular dynamic study. RSC Adv 8:12597–12607
Spaepen F (2006) Homogeneous flow of metallic glasses: a free volume perspective. Scripta Mater 54:363–367
Spaepen F (1977) Microscopic mechanism for steady-state inhomogeneous flow in metallic glasses. Acta Metall 25:407–415
Argon AS (1979) Plastic-deformation in metallic glasses. Acta Metall 27:47–58
Yavari AR, Le Moulec A, Inoue A, Nishiyama N, Lupu N, Matsubara E, Botta WJ, Vaughan G, Di Michiel M, Kvick A (2005) Excess free volume in metallic glasses measured by X-ray diffraction. Acta Mater 53:1611–1619
Wright WJ, Hufnagel TC, Nix WD (2003) Free volume coalescence and void formation in shear bands in metallic glass. J Appl Phys 93:1432–1437
Chen J, Shi J, Zhang M, Peng W, Fang L, Sun K, Han J (2018) Effect of indentation speed on deformation behaviors of surface modified silicon: a molecular dynamics study. Comput Mater Sci 155:1–10
Bhowmick R, Raghavan R, Chattopadhyay K, Ramamurty U (2006) Plastic flow softening in a bulk metallic glass. Acta Mater 54:4221–4228
Zarudi I, Zhang LC (1999) Structure changes in mono-crystalline silicon subjected to indentation—experimental findings. Tribol Int 32:701–712
Goel S, Faisal NH, Luo X, Yan J, Agrawal A (2014) Nanoindentation of polysilicon and single crystal silicon: molecular dynamics simulation and experimental validation. J Phys D-Appl Phys 47:275304
Zhang LC, Tanaka H (1999) On the mechanics and physics in the nano-indentation of silicon monocrystals. JSME Int J, Ser A 42:546–559
Gerbig YB, Michaels CA, Forster AM, Hettenhouser JW, Byrd WE, Morris DJ, Cook RF (2012) Indentation device for in situ Raman spectroscopic and optical studies. Rev Sci Instrum 83:125106
Gerbig YB, Michaels CA, Forster AM, Cook RF (2012) In situ observation of the indentation-induced phase transformation of silicon thin films. Phys Rev B 85:104102
Sanz-Navarro CF, Kenny SD, Smith R (2004) Atomistic simulations of structural transformations of silicon surfaces under nanoindentation. Nanotechnology 15:692–697
Acknowledgements
This study was supported by the National Natural Science Foundation of China (Grant Nos. 51375364, 51475359, 51505479) and Natural Science Foundation of Jiangsu Province of China (BK20150184).
Author information
Authors and Affiliations
Corresponding authors
Ethics declarations
Conflict of interest
There authors declare that they have no conflict of interest.
Rights and permissions
About this article
Cite this article
Chen, J., Shi, J., Chen, Z. et al. Mechanical properties and deformation behaviors of surface-modified silicon: a molecular dynamics study. J Mater Sci 54, 3096–3110 (2019). https://doi.org/10.1007/s10853-018-3046-1
Received:
Accepted:
Published:
Issue Date:
DOI: https://doi.org/10.1007/s10853-018-3046-1