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Mechanical Properties of Protomene: A Molecular Dynamics Investigation

Published online by Cambridge University Press:  03 January 2019

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.
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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.

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Copyright
Copyright © Materials Research Society 2018 

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