Silicon carbide (SiC) is widely used in high-temperature and high-hardness applications. Knowledge of its mechanical response is essential for understanding deformation mechanisms at the atomic scale. In this study, molecular dynamics simulations were performed to investigate the indentation behavior of three SiC polytypes (3C-, 4H-, and 6H-SiC). Indenter size and crystallographic orientation were varied to examine their influence on elastic and plastic deformation. At small indentation depths (5% - 10%), all polytypes exhibit primarily elastic behavior, with minor changes in energy, low root mean squared displacements (RMSD), stable pair correlation functions, and only minor changes in the frequency spectra. With increasing indentation, irreversible structural changes appear, including bond breaking, dislocation activity, and local amorphization. The hexagonal polytypes (4H- and 6H-SiC) show pronounced anisotropy, with direction-dependent energy evolution, RMSD, pair distribution functions and shifts of the high-frequency peaks in the vibration spectra. In particular, 6H-SiC exhibits non-monotonic RMSD behavior and splitting of coordination peaks at high indentation depths, indicating the formation of metastable atomic configurations and increased amorphization. These findings demonstrate that the mechanical response of SiC is governed by the interplay of elastic, plastic, and amorphization processes, and that lattice anisotropy plays a key role in determining the deformation pathways.
KeywordsMDSiCAnisotropyIndentation Behavior
Powell, A.R. and Rowland, L.B. (2002) SiC Materials-Progress, Status, and Potential Roadblocks. Proceedings of the IEEE , 90, 942-955. https://doi.org/10.1109/jproc.2002.1021560
Chiew, Y.L. and Cheong, K.Y. (2011) A Review on the Synthesis of Sic from Plant-Based Biomasses. Materials Science and Engineering : B , 176, 951-964. https://doi.org/10.1016/j.mseb.2011.05.037
Ramsdell, L.S. (1947) Studies on Silicon Carbide. American Mineralogist , 32, 64-82.
Sarikov, A., Marzegalli, A., Barbisan, L., Scalise, E., Montalenti, F. and Miglio, L. (2019) Molecular Dynamics Simulations of Extended Defects and Their Evolution in 3C-SiC by Different Potentials. Modelling and Simulation in Materials Science and Engineering , 28, Article ID: 015002. https://doi.org/10.1088/1361-651x/ab50c7
Goel, S. (2014) The Current Understanding on the Diamond Machining of Silicon Carbide. Journal of Physics D : Applied Physics , 47, Article ID: 243001. https://doi.org/10.1088/0022-3727/47/24/243001
Tian, Z., Xu, X., Jiang, F., Lu, J., Luo, Q. and Lin, J. (2019) Study on Nanomechanical Properties of 4H-SiC and 6H-SiC by Molecular Dynamics Simulations. Ceramics International , 45, 21998-22006. https://doi.org/10.1016/j.ceramint.2019.07.214
Wu, N., Jiang, P., Zhang, H., Feng, X. and Zheng, Q. (2023) Influence of Nano-Indentation Depth on the Elastic-Plastic Transformation of 6H-SiC Simulated. AIP Advances , 13, Article ID: 025118. https://doi.org/10.1063/5.0132934
Lewtschenko, T., Pagel, M., Wenzel, N. and Oligschleger, C. (2022) Property Analysis of SiC-Crystals Grafted with Graphene Using Molecular Dynamics Simulations. Journal of Materials Science and Chemical Engineering , 10, 1-15. https://doi.org/10.4236/msce.2022.1011001
Reddy, J.D., Volinsky, A.A., Frewin, C.L., Locke, C. and Saddow, S.E. (2007) Mechanical Properties of 3C-SiC Films for MEMS Applications. MRS Proceedings , 1049, Article No. 306. https://doi.org/10.1557/proc-1049-aa03-06
Chai, P., Li, S., Li, Y. and Yin, X. (2020) Study on Damage of 4H-SiC Single Crystal through Indentation and Scratch Testing in Micro-Nano Scales. Applied Sciences , 10, Article No. 5944. https://doi.org/10.3390/app10175944
Yin, L., Vancoille, E.Y.J., Ramesh, K. and Huang, H. (2004) Surface Characterization of 6H-SiC (0001) Substrates in Indentation and Abrasive Machining. International Journal of Machine Tools and Manufacture , 44, 607-615. https://doi.org/10.1016/j.ijmachtools.2003.12.006
Hansen, J.P. and McDonald, I.R. (1986) Theory of Simple Liquids. Academic Press.
Ciccotti, G., Frenkel, D. and McDonald, I.R. (1987) Simulation of Liquids and Solids: Molecular Dynamics and Monte Carlo Methods in Statistical Mechanics. North Holland.
Allen, M.P. and Tildesley, D.J. (1988) Computer Simulation of Liquids. 2nd Edition, Oxford University Press.
Garrison, B.J. (1992) Molecular Dynamics Simulations of Surface Chemical Reactions. Chemical Society Reviews , 21, 155-162. https://doi.org/10.1039/cs9922100155
Brenner, D.W. (1990) Empirical Potential for Hydrocarbons for Use in Simulating the Chemical Vapor Deposition of Diamond Films. Physical Review B , 42, 9458-9471. https://doi.org/10.1103/physrevb.42.9458
Dyson, A.J. and Smith, P.V. (1996) Extension of the Brenner Empirical Interatomic Potential to C-Si-H Systems. Surface Science , 355, 140-150. https://doi.org/10.1016/0039-6028(96)00004-0
Liesegang, D. and Oligschleger, C. (2014) Spectral Modifications of Graphene Using Molecular Dynamics Simulations. Journal of Modern Physics , 5, 149-156. https://doi.org/10.4236/jmp.2014.54025
Wu, W., Şopu, D. and Eckert, J. (2021) Molecular Dynamics Study of the Nanoindentation Behavior of Cu 64 Zr 36 /Cu Amorphous/Crystalline Nanolaminate Composites. Materials , 14, Article No. 2756. https://doi.org/10.3390/ma14112756
Yan, Z., Liu, R., Liu, B., Shao, Y. and Liu, M. (2023) Molecular Dynamics Simulation Studies of Properties, Preparation, and Performance of Silicon Carbide Materials: A Review. Energies , 16, Article No. 1176. https://doi.org/10.3390/en16031176
Beeman, D. and Alben, R. (1977) Vibrational Properties of Elemental Amorphous Semiconductors. Advances in Physics , 26, 339-361. https://doi.org/10.1080/00018737700101403
Oligschleger, C. and Schön, J.C. (1997) Calculation of Vibrational Properties of Selenium. Journal of Physics : Condensed Matter , 9, 1049-1066. https://doi.org/10.1088/0953-8984/9/5/011
Hochwald, P. (2015) Untersuchung von druck-und relaxationsverhalten einer siliciumcar-bid-struktur mittels moleküldynamik-simulation.
Herrero, C.P., Ramírez, R. and Herrero-Saboya, G. (2023) Cubic Silicon Carbide Under Tensile Pressure: Spinodal Instability. Chemical Physics , 573, Article ID: 112005. https://doi.org/10.1016/j.chemphys.2023.112005
Rabiee, H. (2025) Temperature and Pressure Dependence on Mechanical Properties and Defect Formation Structure in 3C-SiC: A Molecular Dynamics Study. Results in Engineering , 26, Article ID: 104734. https://doi.org/10.1016/j.rineng.2025.104734
Humphrey, W., Dalke, A. and Schulten, K. (1996) VMD: Visual Molecular Dynamics. Journal of Molecular Graphics , 14, 33-38. https://doi.org/10.1016/0263-7855(96)00018-5
Zhu, B., Zhao, D. and Zhao, H. (2019) A Study of Deformation Behavior and Phase Transformation in 4H-SiC during Nanoindentation Process via Molecular Dynamics Simulation. Ceramics International , 45, 5150-5157. https://doi.org/10.1016/j.ceramint.2018.10.261
Zhao, L., Alam, M., Zhang, J., Janisch, R. and Hartmaier, A. (2020) Amorphization-Governed Elasto-Plastic Deformation under Nanoindentation in Cubic (3C) Silicon Carbide. Ceramics International , 46, 12470-12479. https://doi.org/10.1016/j.ceramint.2020.02.009
Wang, H., Gao, S., Kang, R., Guo, X. and Li, H. (2022) Mechanical Load-Induced Atomic-Scale Deformation Evolution and Mechanism of Sic Polytypes Using Molecular Dynamics Simulation. Nanomaterials , 12, Article No. 2489. https://doi.org/10.3390/nano12142489
Zhang, D., Zhao, L.G. and Roy, A. (2020) A Multiscale-Indentation Study of Deformation and Fracture in 6H Polycrystalline Silicon Carbide. Materials Science and Technology , 36, 1111-1124. https://doi.org/10.1080/02670836.2020.1755139
Rohbeck, N., Tsivoulas, D., Shapiro, I.P., Xiao, P., Knol, S., Escleine, J., et al . (2016) Comparison Study of Silicon Carbide Coatings Produced at Different Deposition Conditions with Use of High Temperature Nanoindentation. Journal of Materials Science , 52, 1868-1882. https://doi.org/10.1007/s10853-016-0476-5