Hostname: page-component-586b7cd67f-g8jcs Total loading time: 0 Render date: 2024-11-22T23:34:41.506Z Has data issue: false hasContentIssue false
  • English
  • Français

Mechanical Properties of Phagraphene Membranes: A Fully Atomistic Molecular Dynamics Investigation

Published online by Cambridge University Press:  15 January 2018

J. M. de Sousa ,
A. L. Aguiar ,
E. C. Girão ,
Alexandre F. Fonseca ,
A. G. Sousa Filho  and
Douglas S. Galvao
J. M. de Sousa
Affiliation:
Applied Physics Department, Institute of Physics “Gleb Wataghin”, University of Campinas – UNICAMP, Campinas, São Paulo, CEP13083-859, Brazil. Departamento de Física, Universidade Federal do Piauí, Teresina-PI, 64049-550, Brazil.
A. L. Aguiar
Affiliation:
Departamento de Física, Universidade Federal do Piauí, Teresina-PI, 64049-550, Brazil.
E. C. Girão
Affiliation:
Departamento de Física, Universidade Federal do Piauí, Teresina-PI, 64049-550, Brazil.
Alexandre F. Fonseca
Affiliation:
Applied Physics Department, Institute of Physics “Gleb Wataghin”, University of Campinas – UNICAMP, Campinas, São Paulo, CEP13083-859, Brazil.
A. G. Sousa Filho
Affiliation:
Departamento de Física, Universidade Federal do Ceará, Fortaleza-CE, 60445-900, Brazil.
Douglas S. Galvao*
Affiliation:
Applied Physics Department, Institute of Physics “Gleb Wataghin”, University of Campinas – UNICAMP, Campinas, São Paulo, CEP13083-859, Brazil. Center for Computational Engineering and Sciences, UNICAMP, Campinas, São Paulo, Brazil.
*
*(Email: [email protected])
Get access

Abstract

Recently, a new 2D carbon allotrope structure, named phagraphene (PG), was proposed. PG has a densely array of penta-hexa-hepta-graphene carbon rings. PG was shown to present low and anisotropic thermal conductivity and it is believed that this anisotropy should be also reflected in its mechanical properties. Although PG mechanical properties have been investigated, a detailed and comprehensive study is still lacking. In the present work we have carried out fully atomistic reactive molecular dynamics simulations using the ReaxFF force field, to investigate the mechanical properties and fracture patterns of PG membranes. The Young’s modulus values of the PG membranes were estimated from the stress-strain curves. Our results show that these curves present three distinct regimes: one regime where ripples dominate the structure and mechanical properties of the PG membranes; an elastic regime where the membranes exhibit fully planar configurations; and finally am inelastic regime where permanent deformations happened to the PG membrane up to the mechanical failure or fracture.

Keywords

elastic propertiesfracturenanostructure
Type
Articles
Information
MRS Advances , Volume 3 , Issue 1-2: Nanomaterials , 2018 , pp. 67 - 72
Check for updates
Copyright
Copyright © Materials Research Society 2018 

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

REFERENCES

Wang, Z., Zhou, X. –F., Zhang, X., Zhu, Q., Dong, H., Zhao, M. and Oganov, A. R., Nano Lett. 15, 6182 (2015).CrossRefGoogle Scholar
Pereira, L. P. C., Mortazavi, B., Makaremi, M. and Rabczuk, T., RSC Adv. 6, 57773 (2016).Google Scholar
Podlivaev, A. I. and Openov, L. A., JETP letters 103, 185 (2016).CrossRefGoogle Scholar
Mueller, J. E., van Duin, A. C. T. and Goddard, W. A. III, J. Phys. Chem. C 114, 4939 (2010).Google Scholar
Plimpton, S., Journal of Computational Physics 117, 1 (1995).Google Scholar
de Sousa, J. M., Botari, T., Perim, E., Bizao, R. A. and Galvao, D. S., RSC Adv. 6, 76915 (2016).Google Scholar
de Sousa, J. M., Brunetto, G., Coluci, V. R. and Galvão, D. S., Carbon 96, 14 (2016).CrossRefGoogle Scholar
de Sousa, J. M., Aguiar, A. L., Girao, E. C., Fonseca, A. F., Souza Filho, A. G., and Galvao, D. S., arXiv: 1703.03789 (2017).Google Scholar
Hoover, W. G., Phys. Rev. A 31, 1695 (1985).Google Scholar
Evans, D. J. and Morriss, G. P., Phys. Lett. A 98, 433 (1983).Google Scholar
Momeni, K., Attariani, H., and LeSar, R. A., Phys. Chem. Chem. Phys. 18, 19873 (2016).Google Scholar
Lee, C., Wei, X., Kysar, J. W. and Hone, J., Science 321, 385 (2008).Google Scholar