scholarly journals Effects of area, aspect ratio and orientation of rectangular nanohole on the tensile strength of defective graphene – a molecular dynamics study

RSC Advances ◽  
2018 ◽  
Vol 8 (31) ◽  
pp. 17034-17043 ◽  
Author(s):  
Xinmao Qin ◽  
Wanjun Yan ◽  
Xiaotian Guo ◽  
Tinghong Gao
Keyword(s):  
Molecular Dynamics ◽  
Tensile Strength ◽  
Aspect Ratio ◽  
Molecular Dynamics Simulations ◽  
Aspect Ratios ◽  
Length Width ◽  
Defective Graphene ◽  
Dynamics Simulations

Molecular dynamics simulations with AIREBO potential are performed to investigate the effects of rectangular nanoholes with different areas, aspect ratios (length/width ratios) and orientations on the tensile strength of defective graphene.

Investigation of the vibration and buckling of graphynes: A molecular dynamics-based finite element model

2016 ◽  
Vol 231 (6) ◽  
pp. 1162-1178 ◽  
Author(s):  
Saeed Rouhi ◽  
Tayyeb Pour Reza ◽  
Babak Ramzani ◽  
Saeed Mehran
Keyword(s):  
Molecular Dynamics ◽  
Finite Element ◽  
Aspect Ratio ◽  
Boundary Conditions ◽  
Finite Element Model ◽  
Molecular Dynamics Simulations ◽  
Element Model ◽  
Side Length ◽  
Aspect Ratios ◽  
Dynamics Simulations

Molecular dynamics simulations are used to investigate the mechanical properties of graphynes. To study the effect of atomic structure and graphyne size on Young’s and bulk modulus, armchair and zigzag nanosheets with different side lengths and aspect ratios are considered. It is observed that at a constant aspect ratio (the ratio of height to side length), variation of side length has no significant effect on Young’s modulus of graphynes. Besides, using the obtained results by molecular dynamics simulations, a finite element model is proposed to study the vibrational and buckling behaviors of graphynes. The effects of different parameters such as nanosheet geometry and boundary conditions on the fundamental natural frequency and critical buckling force of graphynes are explored. It is shown that increasing side length has an inverse effect on the frequency and buckling force. Increasing aspect ratio results in decreasing the frequency. However, this effect reduces for longer sheets. Increasing aspect ratio results in converging the vibration curves associated with graphynes under different boundary conditions. Moreover, by increasing aspect ratio, the sensitivity of buckling force to aspect ratio variation decreases.

Modelling the Mechanical Behavior of Polymer-Based Nanocomposites

2012 ◽  
Vol 730-732 ◽  
pp. 543-548
Author(s):  
Alexandre Correia ◽  
S. Mohsen Valashani ◽  
Francisco Pires ◽  
Ricardo Simões
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Aspect Ratio ◽  
Mechanical Behavior ◽  
Molecular Dynamics Simulations ◽  
Initial Orientation ◽  
Fiber Concentration ◽  
Experimental Knowledge ◽  
Dynamics Simulations ◽  
Two Parameters

Molecular dynamics simulations were employed to analyze the mechanical properties of polymer-based nanocomposites with varying nanofiber network parameters. The study was focused on nanofiber aspect ratio, concentration and initial orientation. The reinforcing phase affects the behavior of the polymeric nanocomposite. Simulations have shown that the fiber concentration has a significant effect on the properties, with higher loadings resulting in higher stress levels and higher stiffness, matching the general behavior from experimental knowledge in this field. The results also indicate that, within the studied range, the observed effect of the aspect ratio and initial orientation is smaller than that of the concentration, and that these two parameters are interrelated.

Calculations of uniaxial tensile strength of Al–Cu–Ni based metallic glasses using molecular dynamics simulations

2021 ◽  
Vol 602 ◽  
pp. 412566
Author(s):  
Aamir Shahzad ◽  
Muhammad Kashif ◽  
Tariq Munir ◽  
Meher-Un-Nisa Martib ◽  
Atia Perveen ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Tensile Strength ◽  
Molecular Dynamics Simulations ◽  
Metallic Glasses ◽  
Uniaxial Tensile ◽  
Uniaxial Tensile Strength ◽  
Dynamics Simulations

Molecular Dynamics Simulations and Continuum Modeling of Temperature and Strain Rate Dependent Fracture Strength of Graphene With Vacancy Defects

2014 ◽  
Vol 81 (8) ◽  
Author(s):  
M. A. N. Dewapriya ◽  
R. K. N. D. Rajapakse
Keyword(s):  
Molecular Dynamics ◽  
Fracture Mechanics ◽  
Strain Rate ◽  
Molecular Dynamics Simulations ◽  
Fracture Strength ◽  
Atomistic Model ◽  
Vacancy Defects ◽  
Rate Dependent ◽  
Defective Graphene ◽  
Dynamics Simulations

We investigated the temperature and strain rate dependent fracture strength of defective graphene using molecular dynamics and an atomistic model. This atomistic model was developed by introducing the influence of strain rate and vacancy defects into the kinetics of graphene. We also proposed a novel continuum based fracture mechanics framework to characterize the temperature and strain rate dependent strength of defective sheets. The strength of graphene highly depends on vacancy concentration, temperature, and strain rate. Molecular dynamics simulations, which are generally performed under high strain rates, exceedingly overpredict the strength of graphene at elevated temperatures. Graphene sheets with random vacancies demonstrate a singular stress field as in continuum fracture mechanics. Molecular dynamics simulations on the crack propagation reveal that the energy dissipation rate indicates proportionality with the strength. These findings provide a remarkable insight into the fracture strength of defective graphene, which is critical in designing experimental and instrumental applications.

scholarly journals Strength and Brittleness of Interfaces in Fe-Al Superalloy Nanocomposites under Multiaxial Loading: An ab initio and Atomistic Study

Nanomaterials ◽  
2018 ◽  
Vol 8 (11) ◽  
pp. 873 ◽  
Author(s):  
Petr Šesták ◽  
Martin Friák ◽  
David Holec ◽  
Monika Všianská ◽  
Mojmír Šob
Keyword(s):  
Molecular Dynamics ◽  
Tensile Strength ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Mechanical Stability ◽  
Tensile Tests ◽  
Lateral Stress ◽  
Dynamics Simulations ◽  
Atomistic Study ◽  
Eam Potential

We present an ab initio and atomistic study of the stress-strain response and elastic stability of the ordered Fe 3 Al compound with the D0 3 structure and a disordered Fe-Al solid solution with 18.75 at.% Al as well as of a nanocomposite consisting of an equal molar amount of both phases under uniaxial loading along the [001] direction. The tensile tests were performed under complex conditions including the effect of the lateral stress on the tensile strength and temperature effect. By comparing the behavior of individual phases with that of the nanocomposite we find that the disordered Fe-Al phase represents the weakest point of the studied nanocomposite in terms of tensile loading. The cleavage plane of the whole nanocomposite is identical to that identified when loading is applied solely to the disordered Fe-Al phase. It also turns out that the mechanical stability is strongly affected by softening of elastic constants C ′ and/or C 66 and by corresponding elastic instabilities. Interestingly, we found that uniaxial straining of the ordered Fe 3 Al with the D0 3 structure leads almost to hydrostatic loading. Furthermore, increasing lateral stress linearly increases the tensile strength. This was also confirmed by molecular dynamics simulations employing Embedded Atom Method (EAM) potential. The molecular dynamics simulations also revealed that the thermal vibrations significantly decrease the tensile strength.

scholarly journals Point defect effects on tensile strength of α−zirconium studied by molecular dynamics simulations

2019 ◽  
Vol 20 ◽  
pp. 100683
Author(s):  
Yingying Li ◽  
Hong Chen ◽  
Yuting Chen ◽  
Yuhua Wang ◽  
Liang Shao ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Tensile Strength ◽  
Molecular Dynamics Simulations ◽  
Point Defect ◽  
Dynamics Simulations

On the Fracture of Supported Graphene Under Pressure

2013 ◽  
Vol 80 (4) ◽  
Author(s):  
Zhigong Song ◽  
Zhiping Xu ◽  
Xianliang Huang ◽  
Ji-Yeun Kim ◽  
Quanshui Zheng
Keyword(s):  
Molecular Dynamics ◽  
Tensile Strength ◽  
Stress State ◽  
Molecular Dynamics Simulations ◽  
Structural Stability ◽  
Critical Pressure ◽  
Biaxial Tension ◽  
Graphene Sheets ◽  
Bubble Shape ◽  
Dynamics Simulations

We explore here the structural stability and fracture of supported graphene sheets under pressure loadings normal to the sheets by performing molecular dynamics simulations. The results show that, in absence of defects, supported graphene deforms into an inverse bubble shape and fracture is nucleated at the supported edges. The critical pressure decreases from ideal tensile strength of graphene in biaxial tension as the size of supporting pores increases. When nanoscale holes are created in the suspended region of graphene, the critical pressure is further lowered with the area of nanoholes, with additional dependence on their shapes. The results are explained by analyzing the deformed profile of graphene sheets under pressure and the stress state.

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