scholarly journals Effect of Angle, Temperature and Vacancy Defects on Mechanical Properties of PSI-Graphene

Crystals ◽  
2019 ◽  
Vol 9 (5) ◽  
pp. 238 ◽  
Author(s):  
Lu Xie ◽  
Tingwei Sun ◽  
Chenwei He ◽  
Haojie An ◽  
Qin Qin ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Ultimate Strength ◽  
Fracture Morphology ◽  
Dynamics Simulation ◽  
Dimensional Structure ◽  
Two Dimensional ◽  
Carbon Allotrope ◽  
Vacancy Defects ◽  
Carbon Structures

The PSI-graphene, a two-dimensional structure, was a novel carbon allotrope. In this paper, based on molecular dynamics simulation, the effects of stretching direction, temperature and vacancy defects on the mechanical properties of PSI-graphene were studied. We found that when PSI-graphene was stretched along 0° and 90° at 300 K, the ultimate strength reached a maximum of about 65 GPa. And when stretched along 54.2° and 155.2° at 300 K, the Young’s modulus had peaks, which were 1105 GPa and 2082 GPa, respectively. In addition, when the temperature was raised from 300 K to 900 K, the ultimate strength in all directions was reduced. The fracture morphology of PSI-graphene stretched at different angles was also shown in the text. In addition, the number of points removed from PSI-graphene sheet also seriously affected the tensile properties of the material. It was found that, compared with graphene, PSI-graphene didn’t have the negative Poisson’s ratio phenomenon when it was stretched along the direction of 0°, 11.2°, 24.8° and 34.7°. Our results provided a reference for studying the multi-angle stretching of other carbon structures at various temperatures.

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.

A Two-Dimensional Structure Factor Calculation for the Cu-1 Plane in YBa2Cu3O6

1998 ◽  
Vol 12 (29n31) ◽  
pp. 3091-3094
Author(s):  
Taner Edis ◽  
J. D. Fan ◽  
D. Bagayoko ◽  
J. T. Wang
Keyword(s):  
Molecular Dynamics ◽  
Distribution Function ◽  
Molecular Dynamics Simulation ◽  
Structure Factor ◽  
Dynamics Simulation ◽  
Square Lattice ◽  
Dimensional Structure ◽  
Two Dimensional ◽  
2D Structure ◽  
Screened Coulomb Potential

The anisotropic radial distribution function and two-dimensional (2D) structure factor was calculated for the Cu-1 plane in YBa2Cu3O 6+x when x ≈ 0, based on data generated by a molecular dynamics simulation. The results indicate a stable square lattice and support the validity of layered two-dimensional screened Coulomb potential used in the simulation.

scholarly journals Influence of Temperature with its Geometric and Failure Morphology Defects on the Mechanical Properties of Graphene: Molecular Dynamics Simulation (MDs)

2019 ◽  
pp. 17-26
Author(s):  
Muse Degefe Chewaka Liban ◽  
Dr. Prabhu Paramasivam
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Hexagonal Lattice ◽  
Vacancy Defect ◽  
Dynamics Simulation ◽  
Atomistic Modeling ◽  
Key Factors ◽  
Vacancy Defects ◽  
Influence Of Temperature ◽  
Failure Morphology

This paper addressed that graphene is a regular monolayer of carbon atoms settled in a 2 D-hexagonal lattice; which is listed among the strongest material ever measured with strength exceeding more than hundred times of steel. However, the strength of graphene is critically influenced by temperature, geometric & vacancy defects (VD). Defects are at all believed to worsen the mechanical toughness and reduce the strength of graphene sheet. They are revealed that stiffness and strength are the key factors in determining solidity and life span of any technological devices. Molecular dynamics-based atomistic modeling was performed to predict and quantify the effect of non-bonded interactions on the failure morphology of vacancy affected sheets of graphene. The defective sheet of graphene containing vacancy defect was simulated in conjunction with the non-bonded interactions experienced due to the presence of a pristine sheet of graphene.

Determination of mechanical properties of two-phase and hybrid nanocomposites: experimental determination and multiscale modeling

2021 ◽  
Vol 0 (0) ◽  
Author(s):  
Mahmoud Haghighi ◽  
Hossein Golestanian ◽  
Farshid Aghadavoudi
Keyword(s):  
Mechanical Properties ◽  
Ultimate Strength ◽  
Multiscale Modeling ◽  
Filler Content ◽  
Hybrid Nanocomposites ◽  
Dynamics Simulation ◽  
Strength Increase ◽  
Two Phase ◽  
Macro Scale ◽  
Elongation To Failure

Abstract In this paper, the effects of filler content and the use of hybrid nanofillers on agglomeration and nanocomposite mechanical properties such as elastic moduli, ultimate strength and elongation to failure are investigated experimentally. In addition, thermoset epoxy-based two-phase and hybrid nanocomposites are simulated using multiscale modeling techniques. First, molecular dynamics simulation is carried out at nanoscale considering the interphase. Next, finite element method and micromechanical modeling are used for micro and macro scale modeling of nanocomposites. Nanocomposite samples containing carbon nanotubes, graphene nanoplatelets, and hybrid nanofillers with different filler contents are prepared and are tested. Also, field emission scanning electron microscopy is used to take micrographs from samples’ fracture surfaces. The results indicate that in two-phase nanocomposites, elastic modulus and ultimate strength increase while nanocomposite elongation to failure decreases with reinforcement weight fraction. In addition, nanofiller agglomeration occurred at high nanofiller contents especially higher than 0.75 wt% in the two-phase nanocomposites. Nanofiller agglomeration was observed to be much lower in the hybrid nanocomposite samples. Therefore, using hybrid nanofillers delays/prevents agglomeration and improves mechanical properties of nanocomposite at the same total filler content.

Molecular Dynamics Simulation of Crack Initiation of Aluminum under Tensile Deformation

2011 ◽  
Vol 378-379 ◽  
pp. 7-10
Author(s):  
Gui Xue Bian ◽  
Yue Liang Chen ◽  
Jian Jun Hu ◽  
Li Xu
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Elastic Constants ◽  
Tensile Deformation ◽  
Crack Nucleation ◽  
Tensile Load ◽  
Dynamics Simulation ◽  
Metal Aluminum ◽  
Impurity Metal

Molecular dynamics simulation was used to simulate the tension process of purity and containing impurity metal aluminum. Elastic constants of purity and containing impurity metal aluminum were calculated, and the effects of impurity on the elastic constants were also studied. The results show that O-Al bond and Al-Al bond near oxygen atoms could be the sites of crack nucleation or growth under tensile load, the method can be extended to research mechanical properties of other metals and alloys structures.

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