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.

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.

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.

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

scholarly journals The improvement of mechanical properties of conventional concretes using carbon nanoparticles using molecular dynamics simulation

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Liang Zhao ◽  
Mahyuddin K. M. Nasution ◽  
Maboud Hekmatifar ◽  
Roozbeh Sabetvand ◽  
Pavel Kamenskov ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Mechanical Behavior ◽  
Young’S Modulus ◽  
Carbon Nanoparticles ◽  
Young's Modulus ◽  
Dynamics Simulation ◽  
Matrix Structure ◽  
Concrete Matrix

AbstractIn the present study, the improvement of mechanical properties of conventional concretes using carbon nanoparticles is investigated. More precisely, carbon nanotubes are added to a pristine concrete matrix, and the mechanical properties of the resulting structure are investigated using the molecular dynamics (MD) method. Some parameters such as the mechanical behavior of the concrete matrix structure, the validation of the computational method, and the mechanical behavior of the concrete matrix structure with carbon nanotube are also examined. Also, physical quantities such as a stress–strain diagram, Poisson's coefficient, Young's modulus, and final strength are calculated and reported for atomic samples under external tension. From a numerical point of view, the quantities of Young's modulus and final strength are converged to 35 GPa and 35.38 MPa after the completion of computer simulations. This indicates the appropriate effect of carbon nanotubes in improving the mechanical behavior of concrete and the efficiency of molecular dynamics method in expressing the mechanical behavior of atomic structures such as concrete, carbon nanotubes and composite structures derived from raw materials is expressed that can be considered in industrial and construction cases.

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.

Investigating the Effect of Stone-Wales Defect on Young Modulus of Armchair Single Wall Carbon Nanotube Using Molecular Dynamics Simulation

2010 ◽  
Author(s):  
H. Rezaei Nejad ◽  
M. Ghasemi ◽  
A. Shahabi ◽  
S. M. Mirnouri Langroudi
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Young’S Modulus ◽  
Young's Modulus ◽  
Young Modulus ◽  
Effective Elastic Modulus ◽  
Md Simulations ◽  
Dynamics Simulation ◽  
Fortran Code ◽  
Wales Defect

Effect of Stone-Wales percentage defect on effective elastic modulus of single-walled carbon nanotubes (SWCNT) is investigated. The Stone-Wales defect is a crystallographic defect that happens in nanotubes and is believed to affect the nanotubes mechanical properties. In order to calculate the mechanical properties of SWCNTs under axial tension, molecular dynamics (MD) simulations using the Morse potential is performed. An in house FORTRAN code is developed and utilized. The Young’s modulus of the perfect SWCNTs and those with different defect percentage is obtained using the classical elasticity theory. It is observed that for low percentage of defect (less than 8%) as the diameter increases the Young’s modulus of SWCNTs slightly increases. However, for high percentage of defect (more than 8%) as diameter increases the Young modulus clearly decreases.

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