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Carbon Nanoscrolls at High Impacts: A Molecular Dynamics Investigation

Published online by Cambridge University Press:  17 March 2016

José Moreira de Sousa ,
Leonardo Dantas Machado ,
Cristiano Francisco Woellner ,
Pedro Alves da Silva Autreto  and
Douglas S. Galvao
José Moreira de Sousa
Affiliation:
Instituto de Física “Gleb Wataghin”, Universidade Estadual de Campinas, Campinas - SP, 13083-970, Brazil
Leonardo Dantas Machado
Affiliation:
Instituto de Física “Gleb Wataghin”, Universidade Estadual de Campinas, Campinas - SP, 13083-970, Brazil Departamento de Física Teórica e Experimental, Universidade Federal do Rio Grande do Norte, Natal-RN 59072-970, Brazil
Cristiano Francisco Woellner*
Affiliation:
Instituto de Física “Gleb Wataghin”, Universidade Estadual de Campinas, Campinas - SP, 13083-970, Brazil
Pedro Alves da Silva Autreto
Affiliation:
Instituto de Física “Gleb Wataghin”, Universidade Estadual de Campinas, Campinas - SP, 13083-970, Brazil Universidade Federal do ABC, Santo André-SP, 09210-580, Brazil
Douglas S. Galvao
Affiliation:
Instituto de Física “Gleb Wataghin”, Universidade Estadual de Campinas, Campinas - SP, 13083-970, Brazil
*
*(Email: crisfisico@gmail.com)
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Abstract

The behavior of nanostructures under high strain-rate conditions has been object of interest in recent years. For instance, recent experimental investigations showed that at high velocity impacts carbon nanotubes can unzip resulting into graphene nanoribbons. Carbon nanoscrolls (CNS) are among the structures whose high impact behavior has not yet been investigated. CNS are graphene membranes rolled up into papyrus-like structures. Their unique open-ended topology leads to properties not found in close-ended structures, such as nanotubes. Here we report a fully atomistic reactive molecular dynamics study on the behavior of CNS colliding at high velocities against solid targets. Our results show that the velocity and scroll axis orientation are key parameters to determine the resulting formed nanostructures after impact. The relative orientation of the scroll open ends and the substrate is also very important. We observed that for appropriate velocities and orientations, the nanoscrolls can experience large structural deformations and large-scale fractures. We have also observed unscrolling (scrolls going back to planar or quasi-planar graphene membranes), unzip resulting into nanoribbons, and significant reconstructions from breaking and/or formation of new chemical bonds. Another interesting result was that if the CNS impact the substrate with their open ends, for certain velocities, fused scroll walls were observed.

Keywords

reactivitysimulationfracture
Type
Articles
Information
MRS Advances , Volume 1 , Issue 20: Nanomaterials and Synthesis , 2016 , pp. 1423 - 1428
Copyright
Copyright © Materials Research Society 2016 

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References

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