Molecular Dynamics Simulation Study of the Mechanical Properties of Nanocrystalline Body-Centered Cubic Iron
Abstract
:1. Introduction
2. Molecular Dynamics Simulations
2.1. Model Generation
2.2. Simulation Details
3. Results and Discussion
3.1. Tensile Test
3.2. Specimen with Void
- Dislocations nucleate near the void;
- With additional deformation, dislocations initiated near void propagate to the specimen edges;
- Reduction of specimen stress resistance;
- Necking of specimen seen at higher strain values.
3.3. Shearing Test
4. Conclusions
- In the tensile test MD simulations, peak values of stress and average values of flow stress increase with strain rate, however, the strain rate does not affect the elasticity modulus. Moreover, an increase in temperature leads to a decrease in elasticity modulus, peak stress value and flow stress.
- When the model with the void at the center is under tension, stress concentrations in structure occur, which leads to dislocation pile up and grain boundary slips at lower strains. Furthermore, the model with the void reaches lower values of peak stresses as well as stress overshoot compared to the no void model. Furthermore, for different strain rate values, the stress flows of both models have approximately the same values.
- For high strain rates, in shear test simulations, the peak shear stress values, as well as flow stresses, were higher. However, the shearing modulus was not affected.
Author Contributions
Funding
Acknowledgments
Conflicts of Interest
References
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Herman, J.; Govednik, M.; Patil, S.P.; Markert, B. Molecular Dynamics Simulation Study of the Mechanical Properties of Nanocrystalline Body-Centered Cubic Iron. Surfaces 2020, 3, 381-391. https://doi.org/10.3390/surfaces3030028
Herman J, Govednik M, Patil SP, Markert B. Molecular Dynamics Simulation Study of the Mechanical Properties of Nanocrystalline Body-Centered Cubic Iron. Surfaces. 2020; 3(3):381-391. https://doi.org/10.3390/surfaces3030028
Chicago/Turabian StyleHerman, Jan, Marko Govednik, Sandeep P. Patil, and Bernd Markert. 2020. "Molecular Dynamics Simulation Study of the Mechanical Properties of Nanocrystalline Body-Centered Cubic Iron" Surfaces 3, no. 3: 381-391. https://doi.org/10.3390/surfaces3030028