Effect of Vacancy Defects on the Young's Modulus and Fracture Strength of Graphene: A Molecular Dynamics Study

2012 ◽  
Vol 30 (7) ◽  
pp. 1399-1404 ◽  
Author(s):  
Jian Zhu ◽  
Ming He ◽  
Feng Qiu
Keyword(s):  
Molecular Dynamics ◽  
Young’S Modulus ◽  
Fracture Strength ◽  
Young's Modulus ◽  
Vacancy Defects

The Uniaxial Tension Properties of Silver Nanorod by Molecular Dynamics Simulations

2007 ◽  
Author(s):  
Li Chen ◽  
Heng Liu ◽  
Lie Yu
Keyword(s):  
Molecular Dynamics ◽  
Young’S Modulus ◽  
Tensile Deformation ◽  
Young's Modulus ◽  
Ultimate Stress ◽  
Uniaxial Tensile ◽  
Vacancy Defects ◽  
Tension Properties ◽  
Dynamics Simulations ◽  
Vacancy Density

Using Sutton-Chen many-body potential, the mechanical characteristics of silver nanorod subjected to 001 uniaxial tensile strain are simulated with molecular dynamics. The results indicate that the tensile deformation process consists of an elastic and a plastic periods. The atomic configurations change little in elastic period but change obviously in plastic period. The changes of atomic configurations directly determine the corresponding stress-strain relation. The stress increases linearly as strain grows within the process of elastic deformation. The stress fluctuates greatly in plastic period. With detailed analysis, the dislocations and slips of atoms lead to the stress oscillation. The influences of size effects on tension properties are investigated simultaneously. Young’s modulus heightens and the elastic ultimate stress decreases with the increasing global size of nanorod. Both of them approach to that of macroscopic material as the global size increases. At the same time, the tension properties of Silver nanorod with vacancy defects are investigated. When the vacancy density is less than 0.1%, the Young’s modulus of defect crystals are almost same as that of free-defect crystals, but the elastic ultimate stress is less than that of free-defect crystals. The Young’s modulus and elastic ultimate stress and strain are all decrease with the increment of vacancy density.

scholarly journals Atomic Simulations of Packing Structures, Local Stress and Mechanical Properties for One Silicon Lattice with Single Vacancy on Heating

Materials ◽  
2021 ◽  
Vol 14 (11) ◽  
pp. 3127
Author(s):  
Feng Dai ◽  
Dandan Zhao ◽  
Lin Zhang
Keyword(s):  
Mechanical Properties ◽  
Young’S Modulus ◽  
Young's Modulus ◽  
Silicon Crystal ◽  
Local Stress ◽  
Uniaxial Tensile ◽  
Single Vacancy ◽  
Vacancy Defects ◽  
Silicon Lattice ◽  
Atomic Simulations

The effect of vacancy defects on the structure and mechanical properties of semiconductor silicon materials is of great significance to the development of novel microelectronic materials and the processes of semiconductor sensors. In this paper, molecular dynamics is used to simulate the atomic packing structure, local stress evolution and mechanical properties of a perfect lattice and silicon crystal with a single vacancy defect on heating. In addition, their influences on the change in Young’s modulus are also analyzed. The atomic simulations show that in the lower temperature range, the existence of vacancy defects reduces the Young’s modulus of the silicon lattice. With the increase in temperature, the local stress distribution of the atoms in the lattice changes due to the migration of the vacancy. At high temperatures, the Young’s modulus of the silicon lattice changes in anisotropic patterns. For the lattice with the vacancy, when the temperature is higher than 1500 K, the number and degree of distortion in the lattice increase significantly, the obvious single vacancy and its adjacent atoms contracting inward structure disappears and the defects in the lattice present complex patterns. By applying uniaxial tensile force, it can be found that the temperature has a significant effect on the elasticity–plasticity behaviors of the Si lattice with the vacancy.

The possibility of Young’s modulus improvement in graphene by random vacancy defects under uniaxial tension

2018 ◽  
Vol 6 (2) ◽  
pp. 025007 ◽  
Author(s):  
Liu Chu ◽  
Jiajia Shi ◽  
Linlin Sun ◽  
Eduardo Souza de Cursi
Keyword(s):  
Uniaxial Tension ◽  
Young’S Modulus ◽  
Young's Modulus ◽  
Vacancy Defects

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.

scholarly journals Modeling the Mechanical Properties of Functionalized Carbon Nanotubes and Their Composites: Design at the Atomic Level

2014 ◽  
Vol 2014 ◽  
pp. 1-8 ◽  
Author(s):  
Qing-Sheng Yang ◽  
Bing-Qi Li ◽  
Xiao-Qiao He ◽  
Yiu-Wing Mai
Keyword(s):  
Mechanical Properties ◽  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Tensile Strength ◽  
Young’S Modulus ◽  
Young's Modulus ◽  
Atomic Level ◽  
Functionalized Carbon Nanotubes ◽  
Buckling Stress ◽  
Compressive Buckling

This investigation focuses on the design of functionalization configuration at the atomic level to determine the influence of atomic structure on the mechanical properties of functionalized carbon nanotubes (F-CNTs) and their composites. Tension and compressive buckling behaviors of different configurations of CNTs functionalized by H atoms are studied by a molecular dynamics (MD) method. It is shown that H-atom functionalization reduces Young’s modulus of CNTs, but Young’s modulus is not sensitive to the functionalization configuration. The configuration does, however, affect the tensile strength and critical buckling stress of CNTs. Further, the stress-strain relations of composites reinforced by nonfunctionalized and various functionalized CNTs are analyzed.

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