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Using Molecular Dynamics to Simulate Fiber Reinforcement Effects on Tensile Properties in Silicon Carbide

Cameron Hilliard
Department of Materials Science & Engineering, University of Tennessee

This page shows visualizations of tensile testing in SiC via LAMMPS MD simulation.

The use of Silicon Carbide (SiC) in ceramic matrix nuclear fuel is largely dependent on the materials ability to handle stresses from swelling during irradiation. Traditional methods of determining material properties such as ultimate tensile strength, young's modulus, or toughness require the construction and machining of physical specimens that can be costly and time consuming. Using molecular dynamics to build and test different possible fuel constructs without the need to physically do so could prove useful in predetermining effective fuel designs while lowering overall research costs. A possible effective fuel design is the inclusion of reinforcement fibers in the ceramic matrix which directly influences material properties of interest. This experiment's goal was to successfully implement molecular dynamics simulations in building and testing SiC structures.1

Interactive Structures


Color Legend:

  • grey = Carbon
  • tan = Silicon

References

  • [1] "Toughness", NDT Education Resource Center, Brian Larson, editor, 2001-2011, The Collaboration for NDT Education, Iowa State University
  • [2] Moslemi Petrudi, Amin & Vahedi, Khodadad & Rahmani, Masoud & Petrudi, Mohammadali. (2020). Numerical and Analytical Simulation of Ballistic Projectile Penetration due to High Velocity Impact on Ceramic Target. Frattura ed Integrit  Strutturale. 14. 239-261. 10.3221/IGF-ESIS.54.17.
  • [3] Effect of Grain Growth of B-Silicon Nitride on Strength, Weibull Modulus, and Fracture Toughness Journal of the American Ceramic Society
  • [4] Green, David J. (2018). Transformation Toughening Of Ceramics. Milton: CRC Press. p. 14. ISBN 978-1-351-08585-4. OCLC 1023540708.
  • [5] Tredway, William K. (1998-11-13). "Toughened Ceramics". Science. 282 (5392): 1275. doi:10.1126/science.282.5392.1275. ISSN 0036-8075.
  • [6] Ivashchenko, Volodymyr & Turchi, Patrice & Shevchenko, V.. (2007). Simulations of the mechanical properties of crystalline, nanocrystalline, and amorphous SiC and Si. Phys. Rev. B. 75. 10.1103/PhysRevB.75.085209.
  • [7] Plimpton SJ. Fast parallel algorithms for short-range molecular dynamics. J Comput Phys. 1995;117:1-19
  • [8] Kooi, B.J. & Olivier, C. & Veyret, J. & De Hosson, J.Th.M.. (1999). Structure-property relations for silicon nitride matrix composites reinforced with pyrolytic carbon pre-coated Hi-Nicalon fibers. Journal of Materials Science. 34. 4737-4749. 10.1023/A:1004626803387.


posted: May 2022.
updated: May 2022.