Publications

@online{Azevedo2018b,

title = {Molecular Dynamics Simulations of Ballistic Penetration of Pentagraphene Sheets},

author = {David L. Azevedo and Rafael A. Bizao and Douglas S. Galvao},

url = {https://arxiv.org/abs/1801.05346},

year  = {2018},

date = {2018-01-18},

abstract = {The superior mechanical properties and low density of carbon nanostructures make them promising ballistic protection materials, stimulating investigations on their high-strain-rate behavior. Recent experiments and simulations revealed graphene possesses exceptional energy absorption properties. In this work, we analyzed through fully atomistic molecular dynamics simulations the ballistic performance of a carbon-based material recently proposed named penta-graphene. Our results show that the fracture pattern is more spherical (no petals formation like observed for graphene). The estimated penetration energy for pentagraphene structures considered here was of 37.69 MJ/Kg, far superior to graphene (29.8 MJ/Kg) under same conditions. These preliminary results are suggestive that pentagraphene could be an excellent material for ballistic applications.},

note = {preprint arXiv:1801.05346},

keywords = {},

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 = {},

pubstate = {published},

tppubtype = {online}

}

@online{deSousa2018f,

title = {Mechanical Properties of Pentagraphene-based Nanotubes: A Molecular Dynamics Study},

author = {Jose M. de Sousa and Acrisio L. Aguiar and Eduardo C. Girao and Alexandre F. Fonseca and Antonio G. Souza Filho, and Douglas S. Galvao},

url = {https://arxiv.org/abs/1801.04269},

year  = {2018},

date = {2018-01-12},

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 = {},

pubstate = {published},

tppubtype = {online}

}

@online{deSousa2017,

title = {Mechanical Properties and Fracture Patterns of Pentagraphene Membranes},

author = {de Sousa, JM and Aguiar, AL and Girao, EC and Fonseca, Alexandre F and AG Filho, Souza and Galvao, Douglas S},

url = {https://arxiv.org/abs/1703.03789},

year  = {2017},

date = {2017-03-10},

abstract = {Recently, a new two-dimensional carbon allotrope called pentagraphene (PG) was

proposed. PG exhibits mechanical and electronic interesting properties, including typical

band gap values of semiconducting materials. PG has a Cairo-tiling-like 2D lattice

of non coplanar pentagons and its mechanical properties have not been yet fully investigated.

In this work, we combined density functional theory (DFT) calculations and

reactive molecular dynamics (MD) simulations to investigate the mechanical properties

and fracture patterns of PG membranes under tensile strain. We show that PG

membranes can hold up to 20% of strain and that fracture occurs only after substantial

dynamical bond breaking and the formation of 7, 8 and 11 carbon rings and carbon

chains. The stress-strain behavior was observed to follow two regimes, one exhibiting linear elasticity followed by a plastic one, involving carbon atom re-hybridization with

the formation of carbon rings and chains. Our results also show that mechanically

induced structural transitions from PG to graphene is unlikely to occur, in contrast to

what was previously speculated in the literature.},

note = {preprint arXiv:1703.03789},

keywords = {},

pubstate = {published},

tppubtype = {online}

}

@online{Azevedo2018b,

title = {Molecular Dynamics Simulations of Ballistic Penetration of Pentagraphene Sheets},

author = {David L. Azevedo and Rafael A. Bizao and Douglas S. Galvao},

url = {https://arxiv.org/abs/1801.05346},

year  = {2018},

date = {2018-01-18},

abstract = {The superior mechanical properties and low density of carbon nanostructures make them promising ballistic protection materials, stimulating investigations on their high-strain-rate behavior. Recent experiments and simulations revealed graphene possesses exceptional energy absorption properties. In this work, we analyzed through fully atomistic molecular dynamics simulations the ballistic performance of a carbon-based material recently proposed named penta-graphene. Our results show that the fracture pattern is more spherical (no petals formation like observed for graphene). The estimated penetration energy for pentagraphene structures considered here was of 37.69 MJ/Kg, far superior to graphene (29.8 MJ/Kg) under same conditions. These preliminary results are suggestive that pentagraphene could be an excellent material for ballistic applications.},

note = {preprint arXiv:1801.05346},

keywords = {Fracture, Molecular Dynamics, pentagraphene},

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{deSousa2018f,

title = {Mechanical Properties of Pentagraphene-based Nanotubes: A Molecular Dynamics Study},

author = {Jose M. de Sousa and Acrisio L. Aguiar and Eduardo C. Girao and Alexandre F. Fonseca and Antonio G. Souza Filho, and Douglas S. Galvao},

url = {https://arxiv.org/abs/1801.04269},

year  = {2018},

date = {2018-01-12},

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, pentagraphene},

pubstate = {published},

tppubtype = {online}

}

@online{deSousa2017,

title = {Mechanical Properties and Fracture Patterns of Pentagraphene Membranes},

author = {de Sousa, JM and Aguiar, AL and Girao, EC and Fonseca, Alexandre F and AG Filho, Souza and Galvao, Douglas S},

url = {https://arxiv.org/abs/1703.03789},

year  = {2017},

date = {2017-03-10},

abstract = {Recently, a new two-dimensional carbon allotrope called pentagraphene (PG) was

proposed. PG exhibits mechanical and electronic interesting properties, including typical

band gap values of semiconducting materials. PG has a Cairo-tiling-like 2D lattice

of non coplanar pentagons and its mechanical properties have not been yet fully investigated.

In this work, we combined density functional theory (DFT) calculations and

reactive molecular dynamics (MD) simulations to investigate the mechanical properties

and fracture patterns of PG membranes under tensile strain. We show that PG

membranes can hold up to 20% of strain and that fracture occurs only after substantial

dynamical bond breaking and the formation of 7, 8 and 11 carbon rings and carbon

chains. The stress-strain behavior was observed to follow two regimes, one exhibiting linear elasticity followed by a plastic one, involving carbon atom re-hybridization with

the formation of carbon rings and chains. Our results also show that mechanically

induced structural transitions from PG to graphene is unlikely to occur, in contrast to

what was previously speculated in the literature.},

note = {preprint arXiv:1703.03789},

keywords = {DFT, Mechanical Properties, Molecular Dynamics, pentagraphene},

pubstate = {published},

tppubtype = {online}

}