Effect of defects on Young's modulus of graphene sheets: a molecular dynamics simulation

RSC Advances ◽  
2012 ◽  
Vol 2 (24) ◽  
pp. 9124 ◽  
Author(s):  
Nuannuan Jing ◽  
Qingzhong Xue ◽  
Cuicui Ling ◽  
Meixia Shan ◽  
Teng Zhang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Young’S Modulus ◽  
Young's Modulus ◽  
Dynamics Simulation ◽  
Graphene Sheets

Effect of temperature on properties of aluminum/single-walled carbon nanotube nanocomposite by molecular dynamics simulation

2019 ◽  
Vol 234 (2) ◽  
pp. 635-642 ◽  
Author(s):  
Mohsen Motamedi ◽  
AH Naghdi ◽  
SK Jalali
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Carbon Nanotube ◽  
Molecular Dynamics Simulation ◽  
Young’S Modulus ◽  
Young's Modulus ◽  
Strain Curve ◽  
Dynamics Simulation ◽  
Effect Of Temperature ◽  
Metal Composite

Composite materials have become popular because of high mechanical properties and lightweight. Aluminum/carbon nanotube is one of the most important metal composite. In this research, mechanical properties of aluminum/carbon nanotube composite were obtained using molecular dynamics simulation. Then, effect of temperature on stress–strain curve of composite was studied. The results showed by increasing temperature, the Young’s modulus of composite was decreased. More specifically increasing the temperature from 150 K to 620 K, decrease the Young’s modulus to 11.7%. The ultimate stress of composite also decreased by increasing the temperature. A continuum model of composite was presented using finite element method. The results showed the role of carbon nanotube on strengthening of composite.

SIZE EFFECTS ON EFFECTIVE YOUNG'S MODULUS OF NANO CRYSTAL COPPER WIRES

2005 ◽  
Vol 02 (03) ◽  
pp. 315-326 ◽  
Author(s):  
LIFENG WANG ◽  
HAIYAN HU
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Young’S Modulus ◽  
Size Effects ◽  
Young's Modulus ◽  
Dynamics Simulation ◽  
Beam Model ◽  
Pure Bending ◽  
Nano Crystal ◽  
Nano Wires

In this paper, a study is made for the size effects on the effective Young's modulus of nano crystal copper wires. On the basis of numerical results of molecular dynamics simulation, the inhomogeneous property of the nano wires is taken into account so that the continuum model of either a rod or a beam is constructed to predict the size dependence of the effective Young's modulus. The comparison with molecular dynamics simulation based on embedded atom method shows that the new rod model enables one to predict the effective Young's modulus as accurately as existing models for the nano wires of different sizes of cross sections under axial load. Furthermore, the beam model gives better prediction than the current model for the nano wires subject to pure bending. The size effect on the elastic property can also be observed from the longitudinal and transverse natural vibration of the nano wires. In this case, the effective Young's modulus is nearly the same as that obtained through axial deformation and pure bending respectively.

scholarly journals Investigation on the mechanical properties and fracture phenomenon of silicon doped graphene by molecular dynamics simulation

RSC Advances ◽  
2020 ◽  
Vol 10 (52) ◽  
pp. 31318-31332
Author(s):  
Md. Habibur Rahman ◽  
Shailee Mitra ◽  
Mohammad Motalab ◽  
Pritom Bose
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Young’S Modulus ◽  
Fracture Stress ◽  
Young's Modulus ◽  
Dynamics Simulation ◽  
Silicon Doping ◽  
Doped Graphene ◽  
Silicon Doped

Variations of fracture stress and Young’s modulus of graphene with the concentration of silicon doping.

Prediction of Young's Moduli of Low Dielectric Constant Materials by Atomistic Molecular Dynamics Simulation

2005 ◽  
Vol 891 ◽  
Author(s):  
Hyuk Soon Choi ◽  
Taebum Lee ◽  
Hyosug Lee ◽  
Jongseob Kim ◽  
Ki-Ha Hong ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Young’S Modulus ◽  
Young's Modulus ◽  
Semiconductor Industry ◽  
Dielectric Materials ◽  
Dynamics Simulation ◽  
Experimental Measurements ◽  
Young’S Moduli

ABSTRACTThe interests of low-k dielectric materials to reduce capacitance in multilevel metal interconnects of integrated circuits are well known in the semiconductor industry. Mechanical properties of low-k film are currently the main issues. Improved hardness and modulus are desirable because, when building a multilayered stack and doing sequential processing, films go through chemical mechanical planarization. In this proceeding, we reports the Young's moduli of the typical low k materials, and the effects of various factors for Young's moduli of materials, such as, structures of precursors, density, and porosity. Using atomistic molecular dynamics simulation with experimental measurements, the Young's moduli of films of amorphous silicon oxide in which 25% of Si-O-Si chains were replaced by Si-(CH3 H3C)-Si, Si-CH2-Si, Si-(CH2)2-Si, Si-(CH2)3-Si, Si-(CH2)4-Si, Si-(CH2)6-Si, were measured and analyzed. The predicted trends of Young's moduli of films formed by above precursors are in good consistent with those observed from experiments. The Young's moduli of materials are largely dependent on the densities of materials. Young's modulus of material increases as the density of the material increases. The chemical properties, chain length, and connectivity of material take effects on the Young's modulus of material. Given the same densities of material the smaller number of cavities per unit volume the material has, the lower Young's modulus it shows. Based on the results, the method of predict mechanical properties of materials by the conjunction of basic experimental measurements and atomistic simulation will be discussed.

Mechanical and thermal properties of graphene–carbon nanotube-reinforced metal matrix composites: A molecular dynamics study

2016 ◽  
Vol 51 (23) ◽  
pp. 3299-3313 ◽  
Author(s):  
Sumit Sharma ◽  
Pramod Kumar ◽  
Rakesh Chandra
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Carbon Nanotube ◽  
Young’S Modulus ◽  
Young's Modulus ◽  
Single Layer ◽  
Dynamics Simulation ◽  
Single Layer Graphene ◽  
Graphene Sheets ◽  
Layer Graphene

Single layer graphene sheets and carbon nanotubes have resulted in the development of new materials for a variety of applications. Though there are a large number of experimental and numerical studies related to these nanofillers, still there is a lack of understanding of the effect of geometrical characteristics of these nanofillers on their mechanical properties. In this study, molecular dynamics simulation has been used to assess this issue. Two different computational models, single layer graphene sheets–copper and carbon nanotube–copper composites have been examined to study the effect of nanofiller geometry on Young’s modulus and thermal conductivity of these nanocomposites. Effect of increase in temperature on Young’s modulus has also been predicted using molecular dynamics. The effect of nanofiller volume fraction ( Vf) on Young’s modulus and thermal conductivity has also been studied. Results of thermal conductivity obtained using molecular dynamics have been compared with theoretical models. Results show that with increase in Vf the Young’s modulus as well as thermal conductivity of single layer graphene sheets–Cu composites increases at a faster rate than that for carbon nanotube–Cu composite. For the same Vf, the Young’s modulus of single layer graphene sheets–Cu composite is higher than carbon nanotube–Cu composite.

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