Mechanical Properties of Vacancy-containing Graphene and Graphite Estimated by Molecular Dynamics Simulations

2011 ◽  
Vol 1362 ◽  
Author(s):  
Akihiko Ito ◽  
Shingo Okamoto
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Tensile Strength ◽  
Molecular Dynamics Simulations ◽  
Young’S Modulus ◽  
Md Simulation ◽  
Pristine Graphene ◽  
Cluster Type ◽  
Slip Deformation ◽  
Dynamics Simulations

ABSTRACTUsing molecular dynamics (MD) simulation, we investigated the mechanical properties of graphene and graphite, which contain cluster-type vacancies. We found that as the vacancy size increases, the tensile strength drastically decreases to at least 56% of that of pristine graphene, whereas Young’s modulus hardly changes. In vacancy-containing graphene, we also found that slip deformation followed by fracture occurs under zigzag tension. In general, tensile strength decreases as the size of cluster-type vacancies increases. However, the tensile strength of graphene with a clustered sextuple vacancy increases as the vacancy disappears because slip deformation proceeds. Furthermore, we found that slip deformation by vacancies in graphite occurs less easily than in graphene.Our results suggest that the shape of vacancies affects the strengths of graphene and graphite.

Mechanical Properties of Hydrogen Functionalized Graphyne - A Molecular Dynamics Investigation

2012 ◽  
Vol 472-475 ◽  
pp. 1813-1817 ◽  
Author(s):  
Yu Lin Yang ◽  
Zhe Yong Fan ◽  
Ning Wei ◽  
Yong Ping Zheng
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Young’S Modulus ◽  
Mechanical Performance ◽  
Young's Modulus ◽  
High Strength ◽  
Strength And Stiffness ◽  
Dynamics Simulations ◽  
Structure Engineering

In this paper the mechanical properties of a series of hydrogen functionalized graphyne are investigated through acting tensile loads on the monolayer networks. Molecular dynamics simulations are performed to calculate the fracture strains and corresponding maximum forces for pristine graphyne along both armchair and zigzag directions. Furthermore, hydrogen functionalized graphynes with different functionalization sites are analyzed to investigate the effect of functionlization on the mechanical performance. Finally, Young's modulus of all the investigated architectures are computed. The obtained results show that monolayer graphyne is mechanically stable with high strength and stiffness, and the mechanical performance can be tuned through structure engineering and functionalization.

Structural instability and mechanical properties of MoS2toroidal nanostructures

2015 ◽  
Vol 17 (48) ◽  
pp. 32425-32435 ◽  
Author(s):  
Jianyang Wu ◽  
Gaosheng Nie ◽  
Jun Xu ◽  
Jianying He ◽  
Qingchi Xu ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Tensile Strength ◽  
Young’S Modulus ◽  
Structural Stability ◽  
Md Simulation ◽  
Young's Modulus ◽  
Hierarchical Structures ◽  
Structural Instability ◽  
High Tensile Strength

Classic molecular dynamics (MD) simulation of hypothetical MoS2NT nanorings and their woven hierarchical structures shows a strong dimension-dependent structural stability, and reveals that the hierarchical structures with 4-in-1 weaves exhibit high tensile strength and Young's modulus.

scholarly journals Effects of temperature and intrinsic structural defects on mechanical properties and thermal conductivities of InSe monolayers

2020 ◽  
Vol 10 (1) ◽  
Author(s):  
Van-Trung Pham ◽  
Te-Hua Fang
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Tensile Strength ◽  
Young’S Modulus ◽  
Fracture Strain ◽  
Young's Modulus ◽  
Vacancy Defect ◽  
Structural Defects ◽  
Effects Of Temperature ◽  
Dynamics Simulations

Abstract We conduct molecular dynamics simulations to study the mechanical and thermal properties of monolayer indium selenide (InSe) sheets. The influences of temperature, intrinsic structural defect on the tensile properties were assessed by tensile strength, fracture strain, and Young’s modulus. We found that the tensile strength, fracture strain, and Young’s modulus reduce as increasing temperature. The results also indicate that with the existence of defects, the stress is concentrated at the region around the vacancy leading to the easier destruction. Therefore, the mechanical properties were considerably decreased with intrinsic structural defects. Moreover, Young’s modulus is isotropy in both zigzag and armchair directions. The point defect almost has no influence on Young’s modulus but it strongly influences the ultimate strength and fracture strain. Besides, the effects of temperature, length size, vacancy defect on thermal conductivity (κ) of monolayer InSe sheets were also studied by using none-equilibrium molecular dynamics simulations. The κ significantly arises as increasing the length of InSe sheets. The κ of monolayer InSe with infinite length at 300 K in armchair direction is 46.18 W/m K, while in zigzag direction is 45.87 W/m K. The difference of κ values in both directions is very small, indicating the isotropic properties in thermal conduction of this material. The κ decrease as increasing the temperature. The κ goes down with the number of atoms vacancy defect increases.

scholarly journals Molecular dynamics simulations of mechanical failure in polymorphic arrangements of amyloid fibrils containing structural defects

2013 ◽  
Vol 4 ◽  
pp. 429-440 ◽  
Author(s):  
Hlengisizwe Ndlovu ◽  
Alison E Ashcroft ◽  
Sheena E Radford ◽  
Sarah A Harris
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Amyloid Fibrils ◽  
Amyloid Fibril ◽  
Steered Molecular Dynamics ◽  
Mechanical Failure ◽  
Structural Defects ◽  
Dynamics Simulations

We examine how the different steric packing arrangements found in amyloid fibril polymorphs can modulate their mechanical properties using steered molecular dynamics simulations. Our calculations demonstrate that for fibrils containing structural defects, their ability to resist force in a particular direction can be dominated by both the number and molecular details of the defects that are present. The simulations thereby suggest a hierarchy of factors that govern the mechanical resilience of fibrils, and illustrate the general principles that must be considered when quantifying the mechanical properties of amyloid fibres containing defects.

scholarly journals A Molecular Dynamics Study of the Mechanical Properties of Twisted Bilayer Graphene

Micromachines ◽  
2018 ◽  
Vol 9 (9) ◽  
pp. 440 ◽  
Author(s):  
Aaron Liu ◽  
Qing Peng
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Mechanical Strain ◽  
Bilayer Graphene ◽  
Pristine Graphene ◽  
Linear Elastic ◽  
Nonlinear Mechanical ◽  
Twisted Bilayer Graphene ◽  
Dynamics Simulations ◽  
Peak Pattern

Graphene is one of the most important nanomaterials. The twisted bilayer graphene shows superior electronic properties compared to graphene. Here, we demonstrate via molecular dynamics simulations that twisted bilayer graphene possesses outstanding mechanical properties. We find that the mechanical strain rate and the presence of cracks have negligible effects on the linear elastic properties, but not the nonlinear mechanical properties, including fracture toughness. The “two-peak” pattern in the stress-strain curves of the bilayer composites of defective and pristine graphene indicates a sequential failure of the two layers. Our study provides a safe-guide for the design and applications of multilayer grapheme-based nanoelectronic devices.

scholarly journals Atomistic investigation into the mechanical behaviour of crystalline and amorphous TiO2 nanotubes

RSC Advances ◽  
2016 ◽  
Vol 6 (33) ◽  
pp. 28121-28129 ◽  
Author(s):  
Yanan Xu ◽  
Mingchao Wang ◽  
Ning Hu ◽  
John Bell ◽  
Cheng Yan
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Titanium Dioxide ◽  
Molecular Dynamics Simulations ◽  
Mechanical Behaviour ◽  
Tio2 Nanotubes ◽  
Amorphous Tio2 ◽  
Dynamics Simulations

The mechanical properties of titanium dioxide (TiO2) nanotubes are studied based on molecular dynamics simulations.

Sign in / Sign up

Export Citation Format

Share Document