تأثیر تابع پتانسیل بر شبیه‌سازی دینامیک مولکولی فرآیند ماشین‌کاری نانومتری سیلیکون تک‌کریستال

نوع مقاله : مقاله پژوهشی

نویسندگان

صنعتی خواجه نصیرالدین طوسی

چکیده

فرآیند ماشین‌کاری نانومتری روشی پیشرفته جهت ساخت قطعات ترد سیلیکونی با صافی سطح نانومتری می‌باشد. با استفاده از شبیه‌سازی دینامیک مولکولی این فرآیند می‌توان به جزئیات ارزشمندی از مکانیزم ماشین‌کاری دست یافت. انتخاب تابع پتانسیل مناسب، اصلی‌ترین پارامتر در تعیین نتایج یک شبیه‌سازی دینامیک مولکولی می‌باشد. در این مقاله از ترکیب سه تابع پتانسیل مورس، ترسوف و استیلینگر-وبر جهت تعریف اندرکنش‌های بین ذره‌ای استفاده شده است. مکانیزم ماشین‌کاری، دمای قطعه‌کار، نیروهای ماشین‌کاری، انرژی سیستم و آسیب‌های زیر سطحی قطعه‌کار مواردی بودند که جهت مقایسه این توابع پتانسیل مورد مطالعه قرار گرفتند. نتایج نشان داد که استفاده از ترکیب تابع پتانسیل مورس و ترسوف، سبب تغییر مکانیزم ماشین‌کاری به حالت ترد گردیده و انرژی سیستم را تا حد 3/7 % کاهش می‌دهد. همچنین مشخص گردید که اندرکنش بین اتم‌های ابزار و قطعه‌کار تأثیر بیشتری در تعیین دمای قطعه‌کار و نیروهای ماشین‌کاری دارد.

کلیدواژه‌ها


عنوان مقاله [English]

The Effect of Interatomic Potential Function on Nanometric Machining of Single Crystal Silicon

نویسندگان [English]

  • Seyed Nader Ameli Kalkhoran
  • Mehrdad Vahvadi
K.N.Toosi University of Technology
چکیده [English]

Nanometric machining process is an advanced method for producing brittle silicon workpiece with nano-level surface finish. With the aid of molecular dynamics simulation, valuable details of machining mechanism could be obtained. Choosing the appropriate potential function is the main parameter in determining the results of this simulation. In this paper, the combination of the three potential functions of Morse, Tersoff, and Stillinger-Weber is used to define interatomic interactions. The machining mechanism, workpiece temperature, cutting forces, systems’ energy as well as subsurface damages were studied to compare these potential functions. The results exhibit that using the combination of the Morse and Tersoff potential function would change the machining mechanism to brittle mode and reduce the system energy by as much as 7.3%. It is also found that the interaction between tool and workpiece has a greater influence on the determination of the workpiece temperature and machining forces.

کلیدواژه‌ها [English]

  • Nanometric Machining
  • Molecular Dynamics
  • Potential Function
  • Silicon
Mukaida, M. and Yan, J., "Ductile machining of single-crystal silicon for microlens arrays by ultraprecision diamond turning using a slow tool servo", International Journal of Machine Tools Manufacturing, Vol. 115, pp. 2–14, (2017).
2. Goel, S., Luo, X., Agrawal, A. and R.L. Reuben, "Diamond machining of silicon: A review of advances in molecular dynamics simulation", International Journal of Machine Tools Manufacturing, Vol. 88, pp. 131–164, (2015).
3. Komanduri, R., Chandrasekaran,N. and Raff, L., "MD simulation of exit failure in nanometric cutting", Material Science Engineering A, Vol. 311, pp. 1–12, (2001).
4. Cai, M., Li, X. and Rahman, M., "Molecular dynamics modelling and simulation of nanoscale ductile cutting of silicon", International Journal of Computitional Applied Technology, Vol. 28, pp. 2–8, (2007).
5. Goel, S., Luo, X., Reuben, R.L. and Rashid, W., "Atomistic aspects of ductile responses of cubic silicon carbide during nanometric cutting", Nanoscale Research Letters, Vol. 6, pp. 1-9, (2011).
6. Zhu, Z.W., Liu, M.C. and Zhou, X.Q., "A Study on Nanocutting of Monocrystalline Silicon by Molecular Dynamics Simulation", Applied Mechanics and Materials, Vol. 110–116, pp. 5405–5412, (2012).
7. Luo, X., Goel, S. and Reuben, R.L., "A quantitative assessment of nanometric machinability of major polytypes of single crystal silicon carbide", Journal of the European Ceramic Society, Vol. 32, pp. 3423–3434, (2012).
8. He, L., Zhu, F., Liu, Y. and Liu, S., "Investigation of machining mechanism of monocrystalline silicon in nanometric grinding", AIP Advances, Vol. 7, pp. 1-9, (2017)
9. ZareChavoshi, S., Xu, S. and Luo, X., "Dislocation-mediated plasticity in silicon during nanometric cutting: A molecular dynamics simulation study", Material Science in Semicondconductor Processing, Vol. 51, pp. 60–70, (2016).
10. Jorgensen, W.L., Chandrasekhar, J., Madura, J.D., Impey, R.W. and Klein, M.L., "Comparison of simple potential functions for simulating liquid water", The Journal of Chemical Physics, Vol. 79, pp. 926–935, (1983).
11. Satoshi, H., Hiroaki, O. and Hideaki, Y., "On Interatomic Potential Functions for Molecular Dynamic ( MD ) Simulations of Plasma-Wall Interactions", Journal of Plasma and Fusion Research, Vol. 6, pp. 80–83, (2004).
12. Samela, J., Nordlund, K., Keinonen, J. and Popok, V.N., "Comparison of silicon potentials for cluster bombardment simulations", Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 255, pp. 253–258, (2007).
13. Rentsch, R. and Inasaki, I., "Molecular Dynamics Simulation for Abrasive Processes", CIRP Annals, Vol. 43, pp. 327-330 , (1994).
14. Li, Z.Q., Sun, T., Da Yan, Y., Zhang, J.J., Liang, Y.C. and Dong, S., "Lapping Process of Diamond Cutting Tool by Molecular Dynamics Simulating", Key Engineering Materials, Vol. 359–360,
pp. 249–253, (2007).
15. Hosseini, S. V., Vahdati, M. and Shokuhfar, A., "Investigation of Interatomic Potential on Chip Formation Mechanism in Nanometric Cutting Using MD Simulation", Defect and Diffusion Forum, Vol. 312–315, pp. 983–988, (2011).
16. Oluwajobi, A. and Chen, X., "The effect of interatomic potentials on the molecular dynamics simulation of nanometric machining", International Journal of Automation and Computing, Vol. 8, (2011).
17. Oluwajobi, A. and Chen, X., "The Effect of Interatomic Potentials on the Onset of Plasticity in the Molecular Dynamics (MD) Simulation of Nanometric Machining", Key Engineering Materials, Vol. 535–536, pp. 330–333, (2013).
18. Oluwajobi, A.O. and Chen, X., "Choosing Appropriate Interatomic Potentials for Nanometric Molecular Dynamics (MD) Simulations", Key Engineering Materials, Vol. 686, pp. 194–199, (2016).
19. ZareChavoshi, S., Goel, S. and Luo, X., "Influence of temperature on the anisotropic cutting behaviour of single crystal silicon: A molecular dynamics simulation investigation", Journal of Manufturing Processes, Vol. 23, pp. 201–210, (2016).
20. ZareChavoshi, S. and Luo, X., "An atomistic simulation investigation on chip related phenomena in nanometric cutting of single crystal silicon at elevated temperatures", Compuitional Materials Science, Vol. 113, pp. 1–10, (2016).
21. Zhang, Z.B. and Urbassek H.M., "Comparative Study of Interatomic Interaction Potentials for Describing Indentation into Si Using Molecular Dynamics Simulation", Applied Mechanics and Materials, Vol. 869, pp. 3–8, (2017).
22. Becker, P. and Mana, G., "The Lattice Parameter of Silicon : A Survey", Metrologia, Vol. 31, pp. 203–209, (1994).
23. Otieno, T. and Abou-El-Hossein, K., "Molecular dynamics analysis of nanomachining of rapidly solidified aluminium", International Journal of Advances Manufacturing Technology, Vol. 94, pp. 121-131, (2017).
24. Lai, M., Zhang, X., Fang, F. and Bi, M., "Fundamental investigation on partially overlapped nano-cutting of monocrystalline germanium", Precision Engineering, Vol. 49, pp. 160–168, (2017).
25. Guo, X., Li, Q., Liu, T., Zhai, C., Kang, R. and Jin, Z., "Molecular dynamics study on the thickness of damage layer in multiple grinding of monocrystalline silicon", Material Science in Semicondconductor Processing, Vol. 51, pp. 15–19, (2016).
26. عاملی کلخوران، سیدنادر و وحدتی، مهرداد، "بررسی تأثیر ابعاد قطعه‌کار بر ماشین‌کاری نانومتری سیلیکون تک‌کریستال با استفاده از روش دینامیک مولکولی"، مهندسی مکانیک دانشگاه تبریز، (1397).
27. Pastewka, L., Klemenz, A., Gumbsch, P. and Moseler, M., "Screened empirical bond-order potentials for Si-C", Physical Review B, Vol. 87, (2013).
28. Tersoff, J., "Empirical interatomic potential for silicon with improved elastic properties", Physical Review B, Vol. 38, pp. 9902–9905, (1988).
29. Stillinger, F.H. and Weber, T.A., "Erratum: Computer simulation of local order in condensed phases of silicon", Vol. 33, (1986).
30. Stillinger, F.H., Weber, T.A., "Computer simulation of local order in condensed phases of silicon", Physical Review B, Vol. 31, (1985).
31. Wojdyr, M., Khalil, S., Liu, Y. and Szlufarska, I., "Energetics and structure of lang0 0 1rang tilt grain boundaries in SiC", Modelling and Simulation in Materials Science and Engineering, Vol. 18, (2010).
32. Hossain, M.Z., Hao, T. and Silverman, B., "Stillinger–Weber potential for elastic and fracture properties in graphene and carbon nanotubes", Journal of Physics: Condensed Matter, Vol. 30, (2018).
33. Landman, U., Luedtke, W.D., Barnett, R.N., Cleveland, C.L., Ribarsky, M.W., Arnold, E., Ramesh, S., Baumgart, H., Martinez, A. and Khan, B., "Faceting at the silicon (100) crystal-melt interface: Theory and experiment", Physical Review Letters, Vol. 56, pp. 155–158, (1986).
34. Plimpton, S., "Fast Parallel Algorithms for Short-Range Molecular Dynamics", Journal of Computational Physics, Vol. 117, pp. 1-19,(1995).
35. Stukowski, A., "Visualization and analysis of atomistic simulation data with OVITO-the Open Visualization Tool", Modelling and Simulation in Materials Science and Engineering, Vol. 18, (2010).