scholarly journals Assessment of the mechanical properties of monolayer graphene using the energy and strain-fluctuation methods

RSC Advances ◽  
2018 ◽  
Vol 8 (48) ◽  
pp. 27283-27292 ◽  
Author(s):  
Siby Thomas ◽  
K. M. Ajith ◽  
Sang Uck Lee ◽  
M. C. Valsakumar
Keyword(s):  
Mechanical Properties ◽  
Elastic Constants ◽  
Dynamics Simulation ◽  
Monolayer Graphene ◽  
Graphene Monolayer ◽  
Statistical Fluctuation ◽  
Molecular Statics ◽  
Statics And Dynamics

Molecular statics and dynamics simulation for the elastic constants of graphene monolayer by the energy and the statistical fluctuation methods.

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.

Effect of Size on the Mechanical Properties of Rh-20at%Pd Nanowire

2011 ◽  
Vol 403-408 ◽  
pp. 1173-1177
Author(s):  
Jamal Davoodi ◽  
Mohammad Javad Moradi
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Bulk Modulus ◽  
Elastic Constants ◽  
Constant Pressure ◽  
Young Modulus ◽  
Dynamics Simulation ◽  
Many Body ◽  
Temperature Constant ◽  
Body Potential

The aim of this research was to calculate Yong modulus, Bulk modulus and the elastic constants of Rh-20at%Pd (atom percent) nanowire. The molecular dynamics simulation technique was used to calculate the mechanical properties at constant temperature, constant pressure ensemble. The cohesive energy of the model nanowire systems was calculated by Quantum Sutton-Chen many body potential. The temperature and the pressure of the system were controlled by Nose-Hoover thermostat and Berendsen barostat, respectivly. In addition effects of the diameter of nanowire on the mechanical properties were studied. The obtained results show that, when the diameter of Rh-Pd nanowire increase, elastic constants, bulk modulus and Young modulus all increase, and when the diameter reaches about 5.5 nm, the properties began to level off and remain constant.

scholarly journals Atomic Insights into Fracture Characteristics of Twisted Tri-Layer Graphene

Crystals ◽  
2021 ◽  
Vol 11 (10) ◽  
pp. 1202
Author(s):  
Hassan Shoaib ◽  
Qing Peng ◽  
Abduljabar Q. Alsayoud
Keyword(s):  
Mechanical Properties ◽  
Crack Length ◽  
Electronic Properties ◽  
Fracture Strain ◽  
Twist Angle ◽  
Critical Stress Intensity Factor ◽  
Dynamics Simulation ◽  
Monolayer Graphene ◽  
Pristine Graphene ◽  
Trilayer Graphene

Graphene twistronics have recently gained significant attention due their superconductive behavior as a consequence of their tunable electronic properties. Although the electronic properties of twisted graphene have been extensively studied, the mechanical properties and integrity of twisted trilayer graphene (tTLG) under loading is still elusive. We investigated the fracture mechanics of tTLG with a twist angle of ±1.53° utilizing molecular dynamics simulation. This twist angle was chosen because it is known to exhibit highly superconductive behavior. The results indicate that tTLG does not preserve the excellent mechanical properties typically associated with graphene, with toughness and fracture strain values much lower in comparison. The Young’s modulus was an exception with values relatively close to pristine graphene, whereas the tensile strength was found to be roughly half of the intrinsic strength of graphene. The fracture toughness, fracture strain and strength converge as the crack length increases, reaching 0.26 J/m3, 0.0217 and 39.9 GPa at a crack length of 8 nm, respectively. The Griffth critical strain energy is 19.98 J/m2 and the critical stress intensity factor Kc is 4.47 MPa M1/2, in good agreement with that of monolayer graphene in the experiment. Our atomic insights might be helpful in the material design of twisted trilayer graphene-based electronics.

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.

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