scholarly journals Mechanical Properties of Pentagraphene-based Nanotubes: A Molecular Dynamics Study

MRS Advances ◽  
2018 ◽  
Vol 3 (1-2) ◽  
pp. 97-102 ◽  
Author(s):  
J. M. de Sousa ◽  
A. L. Aguiar ◽  
E. C. Girão ◽  
Alexandre F. Fonseca ◽  
A. G. Souza Filho ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Elastic Behavior ◽  
Fracture Patterns ◽  
Nanostructured Systems ◽  
Reaxff Force Field ◽  
Dynamics Simulations ◽  
Different Diameters ◽  
Graphene Membranes

ABSTRACTThe 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 (EY) 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 EY 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 EY ∼ 800 GPa with distinct elastic behavior in relation to CNTs, mainly associated with mechanical failure, chirality dependent fracture patterns and extensive structural reconstructions.

scholarly journals Mechanical Properties of Phagraphene Membranes: A Fully Atomistic Molecular Dynamics Investigation

MRS Advances ◽  
2018 ◽  
Vol 3 (1-2) ◽  
pp. 67-72 ◽  
Author(s):  
J. M. de Sousa ◽  
A. L. Aguiar ◽  
E. C. Girão ◽  
Alexandre F. Fonseca ◽  
A. G. Sousa Filho ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Carbon Allotrope ◽  
Reactive Molecular Dynamics ◽  
Elastic Regime ◽  
Fracture Patterns ◽  
Anisotropic Thermal Conductivity ◽  
Reaxff Force Field ◽  
Dynamics Simulations ◽  
Comprehensive Study

ABSTRACTRecently, 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.

scholarly journals Mechanical Properties of Protomene: A Molecular Dynamics Investigation

MRS Advances ◽  
2019 ◽  
Vol 4 (3-4) ◽  
pp. 191-196 ◽  
Author(s):  
Eliezer F. Oliveira ◽  
Pedro A. S. Autreto ◽  
Cristiano F. Woellner ◽  
Douglas S. Galvao
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Ultimate Strength ◽  
Carbon Allotrope ◽  
Mechanical Fracture ◽  
Reactive Molecular Dynamics ◽  
New Class ◽  
A Value ◽  
Reaxff Force Field ◽  
Dynamics Simulations

ABSTRACTRecently, 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.

scholarly journals Mechanical Properties of Schwarzites - A Fully Atomistic Reactive Molecular Dynamics Investigation

MRS Advances ◽  
2018 ◽  
Vol 3 (8-9) ◽  
pp. 451-456 ◽  
Author(s):  
Cristiano F. Woellner ◽  
Tiago Botari ◽  
Eric Perim ◽  
Douglas S. Galvão
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Compressive Strain ◽  
Porous Structures ◽  
Mechanical Compression ◽  
Structural Failure ◽  
Reactive Molecular Dynamics ◽  
Reaxff Force Field ◽  
Original Size ◽  
Dynamics Simulations

ABSTRACTSchwarzites are crystalline, 3D porous structures with a stable negative curvature formed of sp2-hybridized carbon atoms. These structures present topologies with tunable porous size and shape and unusual mechanical properties. In this work, we have investigated the mechanical behavior under compressive strain and energy absorption of four different Schwarzites. We considered two Schwarzites families, the so-called Gyroid and Primitive and two structures from each family. We carried out reactive molecular dynamics simulations, using the ReaxFF force field as available in the LAMMPS code. Our results also show they exhibit remarkable resilience under mechanical compression. They can be reduced to half of their original size before structural failure (fracture) occurs.

scholarly journals Nanostructures Failures and Fully Atomistic Molecular Dynamics Simulations

2021 ◽  
Author(s):  
José Moreira de Sousa
Keyword(s):  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Lower Energy ◽  
Processing Time ◽  
New Technologies ◽  
Single Layer ◽  
Interatomic Potentials ◽  
Reactive Force ◽  
Nanostructured Systems ◽  
Dynamics Simulations

Nowadays, the concern about the limitations of space and natural resources has driven the motivation for the development of increasingly smaller, more efficient, and energy-saving electromechanical devices. Since the revolution of “microchips”, during the second half of the twentieth century, besides the production of microcomputers, it has been possible to develop new technologies in the areas of mechanization, transportation, telecommunications, among others. However, much room for significant improvements in factors as shorter computational processing time, lower energy consumption in the same kind of work, more efficiency in energy storage, more reliable sensors, and better miniaturization of electronic devices. In particular, nanotechnology based on carbon has received continuous attention in the world’s scientific scenario. The riches found in different physical properties of the nanostructures as, carbon nanotubes (CNTs), graphene, and other exotic allotropic forms deriving from carbon. Thus, through classical molecular dynamics (CMD) methods with the use of reactive interatomic potentials reactive force field (ReaxFF), the scientific research conducted through this chapter aims to study the nanostructural, dynamic and elastic properties of nanostructured systems such as graphene single layer and conventional carbon nanotube (CNTs).

CONNECTION OF SINGLE-WALLED CARBON NANOTUBES BY BANDAGING WITH A BIGGER RADIUS SINGLE-WALLED CARBON NANOTUBE

2009 ◽  
Vol 23 (07) ◽  
pp. 1005-1012 ◽  
Author(s):  
HAI-YANG SONG ◽  
MING-LIANG HU ◽  
XIN-WEI ZHA
Keyword(s):  
Mechanical Properties ◽  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Single Walled Carbon Nanotubes ◽  
Axial Loads ◽  
Single Walled Carbon Nanotube ◽  
Single Walled Carbon ◽  
Rebo Potential ◽  
Dynamics Simulations ◽  
Walled Carbon Nanotubes

We report molecular dynamics studies of single-walled carbon nanotubes (SWCNT) as a bandage to connect separated SWCNTs for getting structures of random length. The mechanical properties of the connected SWCNT strands with different joint length under axial loads are investigated using the classical molecular dynamics simulations method. The interaction between atoms is modeled using the second-generation of reactive empirical bond-order (REBO) potential coupled with the Lennard–Jones (L–J) potential. The mechanical properties, such as Young's modulus, tensile strength, critical buckling strains and critical buckling loads are determined and presented for SWCNT and connected SWCNT strands. The results indicates that the joints made in this way have relatively high mechanical properties corresponding to that of the ideal SWCNTs.

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