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Mechanical Properties of Schwarzites - A Fully Atomistic Reactive Molecular Dynamics Investigation

Published online by Cambridge University Press:  29 January 2018

Cristiano F. Woellner ,
Tiago Botari ,
Eric Perim  and
Douglas S. Galvão
Cristiano F. Woellner*
Affiliation:
Applied Physics Department, State University of Campinas, 13083-859Campinas-SP, Brazil Center for Computational Engineering & Sciences, State University of Campinas, Campinas-SP, Brazil
Tiago Botari
Affiliation:
Applied Physics Department, State University of Campinas, 13083-859Campinas-SP, Brazil
Eric Perim
Affiliation:
Applied Physics Department, State University of Campinas, 13083-859Campinas-SP, Brazil
Douglas S. Galvão
Affiliation:
Applied Physics Department, State University of Campinas, 13083-859Campinas-SP, Brazil Center for Computational Engineering & Sciences, State University of Campinas, Campinas-SP, Brazil
*
*(Email: crisfisico@gmail.com)
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Abstract

Schwarzites are crystalline, 3D porous structures with a stable negative curvature formed of sp2-hybridized carbon atoms. These structures present topologies with tunable porous size and shape and unusual mechanical properties. In this work, we have investigated the mechanical behavior under compressive strain and energy absorption of four different Schwarzites. We considered two Schwarzites families, the so-called Gyroid and Primitive and two structures from each family. We carried out reactive molecular dynamics simulations, using the ReaxFF force field as available in the LAMMPS code. Our results also show they exhibit remarkable resilience under mechanical compression. They can be reduced to half of their original size before structural failure (fracture) occurs.

Keywords

fractureelastic propertiesenergetic material
Type
Articles
Information
MRS Advances , Volume 3 , Issue 8-9: Theory, Characterization and Modeling , 2018 , pp. 451 - 456
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Copyright
Copyright © Materials Research Society 2018 

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References

REFERENCES

Mackay, L. and Terrones, H., Nature 352, 762 (1991).Google Scholar
Terrones, R. H. and Terrones, M.. N. J. Phys. 5, 126 (2009).CrossRefGoogle Scholar
Miller, D. C., Terrones, M., and Terrones, H., Carbon 96, 1191 (2016).CrossRefGoogle Scholar
Kim, K. et al. ., Nature 535, 131 (2016).CrossRefGoogle Scholar
Yi, L., Chang, T., Feng, X.-Q., Zhang, Y., Wang, J., and Huang, B., Carbon 118, 348 (2017).Google Scholar
Qin, Z., Jung, G. S., Kang, M. J., and Buehler, M. J., Sci. Adv. 3, e1601536 (2017).Google Scholar
Srinivasan, S. G., van Duin, A. C. T., and Ganesh, P., J. Phys. Chem. A 119, 571 (2015).CrossRefGoogle Scholar
Plimpton, S., J. Comput. Phys. 117, 1 (1995).CrossRefGoogle Scholar
LAMMPS Molecular Dynamics Simulator. Available at: http://lammps.sandia.gov. (accessed 20 December 2017).Google Scholar
Humphrey, W., Dalke, A., and Schulten, K., J. Mol. Graph. 14, 33 (1996).CrossRefGoogle Scholar
Kohlmeyer, Axel, TopoTools DOI:10.5281/zenodo.545655 (2017)Google Scholar
Pedrielli, A., Taioli, S., Garberoglio, G., Pugno, N. M, Carbon 111, 796 (2017).Google Scholar
Sajadi, S. M. et al. ., Adv. Mater. 2017, 1704820 (2017).Google Scholar