1.
de Sousa, J. M.; Aguiar, A. L.; Girao, E. C.; Fonseca, Alexandre F.; Filho, A. G. Souza; Galvao, Douglas S.
Mechanical Properties of Phagraphene Membranes: A Fully Atomistic Molecular Dynamics Investigation Journal Article
In: MRS Advances, vol. 3, no. 1-2, pp. 67-72, 2018.
@article{deSousa2018c,
title = {Mechanical Properties of Phagraphene Membranes: A Fully Atomistic Molecular Dynamics Investigation},
author = {J. M. de Sousa and A. L. Aguiar and E. C. Girao and Alexandre F. Fonseca and A. G. Souza Filho and Douglas S. Galvao},
url = {https://www.cambridge.org/core/journals/mrs-advances/article/mechanical-properties-of-phagraphene-membranes-a-fully-atomistic-molecular-dynamics-investigation/3ADC3F3B0052AB6632E8681404948E7B},
doi = {DOI: 10.1557/adv.2018. 54},
year = {2018},
date = {2018-01-15},
journal = {MRS Advances},
volume = {3},
number = {1-2},
pages = {67-72},
abstract = {Recently, a new 2D carbon allotrope structure, named phagraphene (PG), was proposed. PG has a densely array of penta-hexa-hepta-graphene carbon rings. PG was shown to present low and anisotropic thermal conductivity and it is believed that this anisotropy should be also reflected in its mechanical properties. Although PG mechanical properties have been investigated, a detailed and comprehensive study is still lacking. In the present work we have carried out fully atomistic reactive molecular dynamics simulations using the ReaxFF force field, to investigate the mechanical properties and fracture patterns of PG membranes. The Young's modulus values of the PG membranes were estimated from the stress-strain curves. Our results show that these curves present three distinct regimes: one regime where ripples dominate the structure and mechanical properties of the PG membranes; an elastic regime where the membranes exhibit fully planar configurations; and finally am inelastic regime where permanent deformations happened to the PG membrane up to the mechanical failure or fracture.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Recently, a new 2D carbon allotrope structure, named phagraphene (PG), was proposed. PG has a densely array of penta-hexa-hepta-graphene carbon rings. PG was shown to present low and anisotropic thermal conductivity and it is believed that this anisotropy should be also reflected in its mechanical properties. Although PG mechanical properties have been investigated, a detailed and comprehensive study is still lacking. In the present work we have carried out fully atomistic reactive molecular dynamics simulations using the ReaxFF force field, to investigate the mechanical properties and fracture patterns of PG membranes. The Young's modulus values of the PG membranes were estimated from the stress-strain curves. Our results show that these curves present three distinct regimes: one regime where ripples dominate the structure and mechanical properties of the PG membranes; an elastic regime where the membranes exhibit fully planar configurations; and finally am inelastic regime where permanent deformations happened to the PG membrane up to the mechanical failure or fracture.
2.
de Sousa, Jose M.; Aguiar, Acrisio L.; Girao, Eduardo C.; Fonseca, Alexandre F.; Antonio G. Sousa Filho,; Galvao, Douglas S.
Mechanical Properties of Phagraphene Membranes: A Fully Atomistic Molecular Dynamics Investigation Online
2018, (preprint arXiv:1801.04292).
@online{deSousa2018e,
title = {Mechanical Properties of Phagraphene Membranes: A Fully Atomistic Molecular Dynamics Investigation},
author = {Jose M. de Sousa and Acrisio L. Aguiar and Eduardo C. Girao and Alexandre F. Fonseca and Antonio G. Sousa Filho, and Douglas S. Galvao
},
url = {https://arxiv.org/abs/1801.04292},
year = {2018},
date = {2018-01-12},
abstract = {Recently, a new 2D carbon allotrope structure, named phagraphene (PG), was proposed. PG has a densely array of penta-hexa-hepta-graphene carbon rings. PG was shown to present low and anisotropic thermal conductivity and it is believed that this anisotropy should be also reflected in its mechanical properties. Although PG mechanical properties have been investigated, a detailed and comprehensive study is still lacking. In the present work we have carried out fully atomistic reactive molecular dynamics simulations using the ReaxFF force field, to investigate the mechanical properties and fracture patterns of PG membranes. The Young's modulus values of the PG membranes were estimated from the stress-strain curves. Our results show that these curves present three distinct regimes: one regime where ripples dominate the structure and mechanical properties of the PG membranes; an elastic regime where the membranes exhibit fully planar configurations; and finally a plastic regime where permanent deformations happened to the PG membrane up to the mechanical failure or fracture.},
note = {preprint arXiv:1801.04292},
keywords = {},
pubstate = {published},
tppubtype = {online}
}
Recently, a new 2D carbon allotrope structure, named phagraphene (PG), was proposed. PG has a densely array of penta-hexa-hepta-graphene carbon rings. PG was shown to present low and anisotropic thermal conductivity and it is believed that this anisotropy should be also reflected in its mechanical properties. Although PG mechanical properties have been investigated, a detailed and comprehensive study is still lacking. In the present work we have carried out fully atomistic reactive molecular dynamics simulations using the ReaxFF force field, to investigate the mechanical properties and fracture patterns of PG membranes. The Young's modulus values of the PG membranes were estimated from the stress-strain curves. Our results show that these curves present three distinct regimes: one regime where ripples dominate the structure and mechanical properties of the PG membranes; an elastic regime where the membranes exhibit fully planar configurations; and finally a plastic regime where permanent deformations happened to the PG membrane up to the mechanical failure or fracture.
2018
2.
de Sousa, J. M.; Aguiar, A. L.; Girao, E. C.; Fonseca, Alexandre F.; Filho, A. G. Souza; Galvao, Douglas S.
Mechanical Properties of Phagraphene Membranes: A Fully Atomistic Molecular Dynamics Investigation Journal Article
In: MRS Advances, vol. 3, no. 1-2, pp. 67-72, 2018.
Abstract | Links | BibTeX | Tags: Fracture, Molecular Dynamics, phagraphene
@article{deSousa2018c,
title = {Mechanical Properties of Phagraphene Membranes: A Fully Atomistic Molecular Dynamics Investigation},
author = {J. M. de Sousa and A. L. Aguiar and E. C. Girao and Alexandre F. Fonseca and A. G. Souza Filho and Douglas S. Galvao},
url = {https://www.cambridge.org/core/journals/mrs-advances/article/mechanical-properties-of-phagraphene-membranes-a-fully-atomistic-molecular-dynamics-investigation/3ADC3F3B0052AB6632E8681404948E7B},
doi = {DOI: 10.1557/adv.2018. 54},
year = {2018},
date = {2018-01-15},
journal = {MRS Advances},
volume = {3},
number = {1-2},
pages = {67-72},
abstract = {Recently, a new 2D carbon allotrope structure, named phagraphene (PG), was proposed. PG has a densely array of penta-hexa-hepta-graphene carbon rings. PG was shown to present low and anisotropic thermal conductivity and it is believed that this anisotropy should be also reflected in its mechanical properties. Although PG mechanical properties have been investigated, a detailed and comprehensive study is still lacking. In the present work we have carried out fully atomistic reactive molecular dynamics simulations using the ReaxFF force field, to investigate the mechanical properties and fracture patterns of PG membranes. The Young's modulus values of the PG membranes were estimated from the stress-strain curves. Our results show that these curves present three distinct regimes: one regime where ripples dominate the structure and mechanical properties of the PG membranes; an elastic regime where the membranes exhibit fully planar configurations; and finally am inelastic regime where permanent deformations happened to the PG membrane up to the mechanical failure or fracture.},
keywords = {Fracture, Molecular Dynamics, phagraphene},
pubstate = {published},
tppubtype = {article}
}
Recently, a new 2D carbon allotrope structure, named phagraphene (PG), was proposed. PG has a densely array of penta-hexa-hepta-graphene carbon rings. PG was shown to present low and anisotropic thermal conductivity and it is believed that this anisotropy should be also reflected in its mechanical properties. Although PG mechanical properties have been investigated, a detailed and comprehensive study is still lacking. In the present work we have carried out fully atomistic reactive molecular dynamics simulations using the ReaxFF force field, to investigate the mechanical properties and fracture patterns of PG membranes. The Young's modulus values of the PG membranes were estimated from the stress-strain curves. Our results show that these curves present three distinct regimes: one regime where ripples dominate the structure and mechanical properties of the PG membranes; an elastic regime where the membranes exhibit fully planar configurations; and finally am inelastic regime where permanent deformations happened to the PG membrane up to the mechanical failure or fracture.
1.
de Sousa, Jose M.; Aguiar, Acrisio L.; Girao, Eduardo C.; Fonseca, Alexandre F.; Antonio G. Sousa Filho,; Galvao, Douglas S.
Mechanical Properties of Phagraphene Membranes: A Fully Atomistic Molecular Dynamics Investigation Online
2018, (preprint arXiv:1801.04292).
Abstract | Links | BibTeX | Tags: Fracture, Mechanical Properties, Molecular Dynamics, phagraphene
@online{deSousa2018e,
title = {Mechanical Properties of Phagraphene Membranes: A Fully Atomistic Molecular Dynamics Investigation},
author = {Jose M. de Sousa and Acrisio L. Aguiar and Eduardo C. Girao and Alexandre F. Fonseca and Antonio G. Sousa Filho, and Douglas S. Galvao
},
url = {https://arxiv.org/abs/1801.04292},
year = {2018},
date = {2018-01-12},
abstract = {Recently, a new 2D carbon allotrope structure, named phagraphene (PG), was proposed. PG has a densely array of penta-hexa-hepta-graphene carbon rings. PG was shown to present low and anisotropic thermal conductivity and it is believed that this anisotropy should be also reflected in its mechanical properties. Although PG mechanical properties have been investigated, a detailed and comprehensive study is still lacking. In the present work we have carried out fully atomistic reactive molecular dynamics simulations using the ReaxFF force field, to investigate the mechanical properties and fracture patterns of PG membranes. The Young's modulus values of the PG membranes were estimated from the stress-strain curves. Our results show that these curves present three distinct regimes: one regime where ripples dominate the structure and mechanical properties of the PG membranes; an elastic regime where the membranes exhibit fully planar configurations; and finally a plastic regime where permanent deformations happened to the PG membrane up to the mechanical failure or fracture.},
note = {preprint arXiv:1801.04292},
keywords = {Fracture, Mechanical Properties, Molecular Dynamics, phagraphene},
pubstate = {published},
tppubtype = {online}
}
Recently, a new 2D carbon allotrope structure, named phagraphene (PG), was proposed. PG has a densely array of penta-hexa-hepta-graphene carbon rings. PG was shown to present low and anisotropic thermal conductivity and it is believed that this anisotropy should be also reflected in its mechanical properties. Although PG mechanical properties have been investigated, a detailed and comprehensive study is still lacking. In the present work we have carried out fully atomistic reactive molecular dynamics simulations using the ReaxFF force field, to investigate the mechanical properties and fracture patterns of PG membranes. The Young's modulus values of the PG membranes were estimated from the stress-strain curves. Our results show that these curves present three distinct regimes: one regime where ripples dominate the structure and mechanical properties of the PG membranes; an elastic regime where the membranes exhibit fully planar configurations; and finally a plastic regime where permanent deformations happened to the PG membrane up to the mechanical failure or fracture.
http://scholar.google.com/citations?hl=en&user=95SvbM8AAAAJ
