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Mechanical Properties of Protomene: A Molecular Dynamics Investigation

Published online by Cambridge University Press:  03 January 2019

Eliezer F. Oliveira ,
Pedro A. S. Autreto ,
Cristiano F. Woellner  and
Douglas S. Galvao
Eliezer F. Oliveira*
Affiliation:
Gleb Wataghin Institute of Physics, University of Campinas - UNICAMP, Campinas, SP, Brazil. Center for Computational Engineering & Sciences (CCES), University of Campinas - UNICAMP, Campinas, SP, Brazil.
Pedro A. S. Autreto
Affiliation:
Center of Natural Human Science, Federal University of ABC - UFABC, Santo Andre, SP, Brazil.
Cristiano F. Woellner
Affiliation:
Department of Physics, Federal University of Paraná - UFPR, Curitiba, PR, Brazil.
Douglas S. Galvao
Affiliation:
Gleb Wataghin Institute of Physics, University of Campinas - UNICAMP, Campinas, SP, Brazil. Center for Computational Engineering & Sciences (CCES), University of Campinas - UNICAMP, Campinas, SP, Brazil.
*
*(Email: [email protected])
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Abstract

Recently, a new class of carbon allotrope called protomene was proposed. This new structure is composed of sp2 and sp3 carbon-bonds. Topologically, protomene can be considered as an sp3 carbon structure (∼80% of this bond type) doped by sp2 carbons. First-principles simulations have shown that protomene presents an electronic bandgap of ∼3.4 eV. However, up to now, its mechanical properties have not been investigated. In this work, we have investigated protomene mechanical behavior under tensile strain through fully atomistic reactive molecular dynamics simulations using the ReaxFF force field, as available in the LAMMPS code. At room temperature, our results show that the protomene is very stable and the obtained ultimate strength and ultimate stress indicates an anisotropic behavior. The highest ultimate strength was obtained for the x-direction, with a value of ∼110 GPa. As for the ultimate strain, the highest one was for the z-direction (∼25% of strain) before protomene mechanical fracture.

Keywords

simulationstress/strain relationshipelastic properties
Type
Articles
Information
MRS Advances , Volume 4 , Issue 3-4: Nanomaterials , 2019 , pp. 191 - 196
Copyright
Copyright © Materials Research Society 2018 

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References

Burchell, T. D., Carbon materials for advanced technologies, 1st ed. (Elsevier Science, Oxford, 1999).Google Scholar
Burchfield, L. A., Fahim, M. A., Wittman, R. S., Delodovici, F., and Manini, N., Heliyon 3, e00242 (2017).CrossRefGoogle Scholar
Oliveira, E. F., Autreto, P. A. S., Woellner, C. F., and Galvao, D. S., Carbon 139, 782 (2018).CrossRefGoogle Scholar
Delodovici, F., Manini, N., Wittman, R. S., Choi, D. S., Fahim, M. A., and Burchfield, L. A., Carbon 126, 547 (2018).CrossRefGoogle Scholar
van Duin, A. C. T., Dasgupta, S., Lorant, F., and Goddard, W. A., J. Phys. Chem. A 105, 9396 (2001).CrossRefGoogle Scholar
Plimpton, S. J., Comput. Phys. 117, 1 (1995).CrossRefGoogle Scholar
Morante, S. and Rossi, G. C., J. Chem. Phys. 125, 034101 (2006).CrossRefGoogle Scholar
Zang, A. and Stephansson, O., Stress field of the earth’s crust, 1st ed (Springer, Houten, 2009).Google Scholar
Jensen, B. D., Wise, K. E., and Odegard, G. M., J. Comput. Chem 36, 1587 (2015).CrossRefGoogle Scholar
Smallman, R. E. and Ngan, A. H. W., Physical metallurgy and advanced materials engineering, 7td ef. (Elsevier, Butterworth-Heinemann, 2007).Google Scholar
Peng, Q., Liang, C., Ji, W., and De, S., Appl. Phys. A 113, 483 (2013).CrossRefGoogle Scholar
Sung, T. H., Huang, J. C., Hsu, J. H., and Jiang, S. R., Appl. Phys. Lett. 97, 171904 (2010).CrossRefGoogle Scholar
Yonenaga, I., Mater. Trans. 49, 1979 (2005).CrossRefGoogle Scholar
Sung, T. H., Huang, J. C., Hsu, J. H., and Jiang, S. R., Appl. Phys. Lett. 97, 171904 (2010).CrossRefGoogle Scholar
Oliveira, E. F., Autreto, P. A. S., Woellner, C. F., and Galvao, D. S., to be published.Google Scholar