scholarly journals Atomic Structure and Mechanical Properties of Twisted Bilayer Graphene

2018 ◽  
Vol 3 (1) ◽  
pp. 2 ◽  
Author(s):  
Shaolong Zheng ◽  
Qiang Cao ◽  
Sheng Liu ◽  
Qing Peng
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamic ◽  
Atomic Structure ◽  
Energy Minimization ◽  
Twist Angle ◽  
Bilayer Graphene ◽  
Molecular Dynamic Simulations ◽  
Dynamic Simulations ◽  
Twisted Bilayer Graphene ◽  
Intrinsic Strength

We studied the atomic structure and mechanical properties of twisted bilayer graphene with a different twist angle using molecular dynamic simulations. The two layers are corrugated after energy minimization. We found two different modes of corrugation. The mechanical properties are tested both in-plane and perpendicular to the plane. The in-plane properties are dominated by the orientation of graphene. The perpendicular properties depend on the twist angle, as the larger the twist angle, the higher the intrinsic strength.

scholarly journals The effect of defects on the interfacial mechanical properties of graphene/epoxy composites

RSC Advances ◽  
2017 ◽  
Vol 7 (73) ◽  
pp. 46101-46108 ◽  
Author(s):  
Maoyuan Li ◽  
Helezi Zhou ◽  
Yun Zhang ◽  
Yonggui Liao ◽  
Huamin Zhou
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamic ◽  
Epoxy Composites ◽  
Molecular Dynamic Simulations ◽  
Dynamic Simulations

The effects of defects on the interfacial mechanical properties of graphene/epoxy are systematically investigated by molecular dynamic simulations.

scholarly journals Nanoindentation response of monocrystalline copper under various tensile pre-deformations via molecular dynamic simulations

2018 ◽  
Vol 10 (12) ◽  
pp. 168781401881687
Author(s):  
Lijia Li ◽  
Xingdong Sun ◽  
Yue Guo ◽  
Dan Zhao ◽  
Xiancheng Du ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamic ◽  
Research Work ◽  
Simulation Method ◽  
Dislocation Nucleation ◽  
Molecular Dynamic Simulations ◽  
External Energy ◽  
Dynamic Simulations ◽  
Promising Application

The mechanical properties of a material can be positively or negatively affected by its applied or residual stress. In this article, a series of molecular dynamic simulations were adopted to investigate the nanoindentation response of monocrystalline copper under tensile pre-deformation. Nanoindentation simulation under stress-free condition was compared with those under pre-tension strain values of 1.2%, 2.4% and 3.6%. Load–displacement curves with hardness value and recovery rates of total work for nanoindentation based on various tensile pre-deformations were obtained and discussed. It indicated that tensile pre-deformations resulted in a higher potential energy in substrate and a lower external energy will be introduced to realize the same elastic or plastic deformation during indentation. Moreover, the evolution of interior defects during indentation was also observed and analysed. The results showed that tensile pre-strain can influence dislocation nucleation behaviour of material during indentation. This article proposed a special molecular dynamic simulation method to characterize the mechanical properties of the material under tensile pre-deformations via nanoindentation, which gives an effective approach to characterize residual stresses in micro- and nanoscale and will have promising application in mechanical characterization of Microelectro Mechanical Systems devices and structures. Further analysis based on experiments will be done in our further research work.

Growth mechanisms and mechanical properties of 3D carbon nanotube–graphene junctions: molecular dynamic simulations

RSC Advances ◽  
2014 ◽  
Vol 4 (64) ◽  
pp. 33848-33854 ◽  
Author(s):  
Jianbing Niu ◽  
Mingtao Li ◽  
Zhenhai Xia
Keyword(s):  
Mechanical Properties ◽  
Carbon Nanotube ◽  
Molecular Dynamic ◽  
Molecular Dynamic Simulations ◽  
Growth Mechanisms ◽  
Dynamic Simulations ◽  
Junction Formation

Two mechanisms of seamlessly C–C bonded junction formation: (i) CNT growth over the holes that are smaller than 3 nm. (ii) CNT growth inside the holes that are larger than 3 nm.

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