Mechanical Behaviors of Si/CNT Core/Shell Nanocomposites under Tension: A Molecular Dynamics Analysis
Abstract
:1. Introduction
2. Computational Methodology of MD
2.1. Interatomic Potential
2.2. Simulation Procedure
3. Continuum Interpretation of the Core/Shell Nanocomposite under Tension
4. Results and Discussion
4.1. Failure Mechanism of the Si/CNT Nanocomposite
4.2. Mechanical Properties of the Si/CNT Nanocomposite
5. Conclusions
Author Contributions
Funding
Conflicts of Interest
References
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Property | Si–Si | C–C | ||
---|---|---|---|---|
MEAM [23] | Experiment [28,29] | REBO [26] | Experiment [28,30,31] | |
a (nm) | 0.543 | 0.543 | 0.246 | 0.246 |
(eV) | −4.63 | −4.71 ± 0.12 | −7.40 | −7.41 |
Y (GPa) | 150.8 | 152 | 802.32 | 810 ± 410 |
D1 (nm) | 1.89 | 2.63 | 2.9 | 3.77 | 4.86 | 5.82 | 6.71 |
---|---|---|---|---|---|---|---|
LTI | (18,18) | (24,24) | (25,25) | (32,32) | (40,40) | (47,47) | (54,54) |
V (%) | 60.14 | 66.93 | 69.57 | 74.43 | 77.66 | 80.61 | 81.25 |
D1 (nm) | 1.89 | 2.63 | 2.9 | 3.77 | 4.86 | 5.82 | 6.71 | Experiment [44] |
---|---|---|---|---|---|---|---|---|
Model-1 | 3.84 | 3.13 | 3.15 | 2.70 | 2.38 | 2.21 | 2.07 | |
Model-2 | 3.89 | 3.35 | 3.23 | 2.89 | 2.54 | 2.40 | 2.26 | |
[111]-Si | 0.96 | 1.10 | 1.08 | 1.24 | 1.10 | 1.37 | 1.37 | 1.14 ± 0.15 |
[110]-Si | 1.18 | 1.31 | 1.16 | 1.32 | 1.29 | 1.34 | 1.35 | 1.9 ± 0.2 |
D1 (nm) | 1.89 | 2.63 | 2.9 | 3.77 | 4.86 | 5.82 | 6.71 |
---|---|---|---|---|---|---|---|
Model-1 | 5.86 | 4.16 | 2.11 | 2.91 | 2.28 | 2.31 | 2.00 |
Model-2 | 5.82 | 5.30 | 4.92 | 3.41 | 3.44 | 3.1 | 2.94 |
[111]-Si | 1.33 | 1.67 | 1.67 | 1.71 | 1.42 | 1.51 | 1.62 |
[110]-Si | 0.90 | 1.40 | 1.26 | 1.19 | 1.35 | 1.54 | 1.58 |
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Shim, J.S.; Lee, G.H.; Cui, C.Y.; Beom, H.G. Mechanical Behaviors of Si/CNT Core/Shell Nanocomposites under Tension: A Molecular Dynamics Analysis. Nanomaterials 2021, 11, 1989. https://doi.org/10.3390/nano11081989
Shim JS, Lee GH, Cui CY, Beom HG. Mechanical Behaviors of Si/CNT Core/Shell Nanocomposites under Tension: A Molecular Dynamics Analysis. Nanomaterials. 2021; 11(8):1989. https://doi.org/10.3390/nano11081989
Chicago/Turabian StyleShim, Jee Soo, Gi Hun Lee, Cheng Yu Cui, and Hyeon Gyu Beom. 2021. "Mechanical Behaviors of Si/CNT Core/Shell Nanocomposites under Tension: A Molecular Dynamics Analysis" Nanomaterials 11, no. 8: 1989. https://doi.org/10.3390/nano11081989