Publications

@online{deSousa2019b,
title = {Elastic Properties of Graphyne-based Nanotubes},
author = {de Sousa, JM; , Bizao, RA; Sousa Filho, VP; Aguiar, AL; Coluci, VR; Pugno, NM; Girao, EC; Souza Filho, AG; Galvao, DS},
url = {https://arxiv.org/pdf/1905.02104.pdf},
year = {2019},
date = {2019-04-07},
abstract = {Graphyne nanotubes (GNTs) are nanostructures obtained from rolled up graphyne sheets,
in the same way carbon nanotubes (CNTs) are obtained from graphene ones. Graphynes
are 2D carbon-allotropes composed of atoms in sp and sp2 hybridized states. Similarly to
conventional CNTs, GNTs can present different chiralities and electronic properties. Because
of the acetylenic groups (triple bonds), GNTs exhibit large sidewall pores that influence their
mechanical properties. In this work, we studied the mechanical response of GNTs under
tensile stress using fully atomistic molecular dynamics simulations and density functional
theory (DFT) calculations. Our results show that GNTs mechanical failure (fracture) occurs
at larger strain values in comparison to corresponding CNTs, but paradoxically with smaller
ultimate strength and Young’s modulus values. This is a consequence of the combined
effects of the existence of triple bonds and increased porosity/flexibility due to the presence
of acetylenic groups.},
note = {ArXiv preprint.},
keywords = {DFT, Graphynes, Molecular Dynamics, Nanotubes},
pubstate = {published},
tppubtype = {online}
}

@online{deSousa2018d,
title = {Mechanical Properties of Pentagraphene-based Nanotubes: A Molecular Dynamics Study},
author = {J. M. de Sousa and A. L. Aguiar and E. C. Girao and Alexandre F. Fonseca and A. G. Sousa Filho and Douglas S. Galvao},
url = {https://arxiv.org/abs/1801.04269},
year = {2018},
date = {2018-01-15},
abstract = {The study of the mechanical properties of nanostructured systems has gained importance in
theoretical and experimental research in recent years. Carbon nanotubes (CNTs) are one of
the strongest nanomaterials found in nature, with Young's Modulus (YM) in the order 1.25
TPa. One interesting question is about the possibility of generating new nanostructures with
1D symmetry and with similar and/or superior CNT properties. In this work, we present a
study on the dynamical, structural, mechanical properties, fracture patterns and YM values
for one class of these structures, the so-called pentagraphene nanotubes (PGNTs). These
tubes are formed rolling up pentagraphene membranes (which are quasi-bidimensional
structures formed by densely compacted pentagons of carbon atoms in sp3 and sp2 hybridized
states) in the same form that CNTs are formed from rolling up graphene membranes. We
carried out fully atomistic molecular dynamics simulations using the ReaxFF force field. We
have considered zigzag-like and armchair-like PGNTs of different diameters. Our results
show that PGNTs present YM ~ 800 GPa with distinct elastic behavior in relation to CNTs,
mainly associated with mechanical failure, chirality dependent fracture patterns and extensive
structural reconstructions},
note = {preprint arXiv:1801.04269},
keywords = {Fracture, Molecular Dynamics, Nanotubes, pentagraphene},
pubstate = {published},
tppubtype = {online}
}

@online{deSousa2015b,
title = {Torsional "Superplasticity" of Graphyne Nanotubes},
author = {Jose M. de Sousa, Gustavo Brunetto, Vitor R. Coluci, Douglas S. Galvao},
url = {http://arxiv.org/abs/1509.08746},
year = {2015},
date = {2015-09-29},
abstract = {Graphyne is a planar two-dimensional carbon allotrope formed by atoms in sp, sp2, and sp3 hybridized states. Topologically graphyne nanotubes (GNTs) can be considered as cylindrically rolled up graphyne sheets, similarly as carbon nanotubes (CNTs) can be considered rolled up graphene sheets. Due to the presence of single, double, and triple bonds, GNTs exhibit porous sidewalls that can be exploited in many diverse applications. In this work, we investigated the mechanical behavior of GNTs under torsional strains through reactive molecular dynamics simulations. Our results show that GNTs are more flexible than CNTs and exhibit 'superplasticity', with fracture angles that are up to 35 times higher than the ones reported to CNTs. This GNT 'superplastic' behavior can be explained in terms of irreversible reconstruction processes (mainly associated with the triple bonds) that occur during torsional strains.},
note = {ArXiv reprint of Torsional "Superplasticity" of Graphyne Nanotubes, published in Carbon 96, 14 (2016).},
keywords = {Allotropes, Graphynes, Mechanical Properties, Nanotubes},
pubstate = {published},
tppubtype = {online}
}