Atomistic simulations of mechanical properties of graphene nanoribbons

2009 ◽  
Vol 373 (37) ◽  
pp. 3359-3362 ◽  
Author(s):  
Hao Bu ◽  
Yunfei Chen ◽  
Min Zou ◽  
Hong Yi ◽  
Kedong Bi ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Graphene Nanoribbons ◽  
Atomistic Simulations

Length Scale Effects in Materials Deformation of Nano and Microscale Au Structures

2009 ◽  
Author(s):  
Jie Lian ◽  
Junlan Wang
Keyword(s):  
Mechanical Properties ◽  
Elastic Modulus ◽  
Size Effect ◽  
Sample Size ◽  
Atomistic Simulation ◽  
Scale Effects ◽  
Elastic Recovery ◽  
Boundary Effect ◽  
Dislocation Nucleation ◽  
Atomistic Simulations

In this study, intrinsic size effect — strong size dependence of mechanical properties — in materials deformation was investigated by performing atomistic simulation of compression on Au (114) pyramids. Sample boundary effect — inaccurate measurement of mechanical properties when sample size is comparable to the indent size — in nanoindentation was also investigated by performing experiments and atomistic simulations of nanoindentation into nano- and micro-scale Au pillars and bulk Au (001) surfaces. For intrinsic size effect, dislocation nucleation and motions that contribute to size effect were analyzed for studying the materials deformation mechanisms. For sample boundary effect, in both experiments and atomistic simulation, the elastic modulus decreases with increasing indent size over sample size ratio. Significantly different dislocation motions contribute to the lower value of the elastic modulus measured in the pillar indentation. The presence of the free surface would allow the dislocations to annihilate, causing a higher elastic recovery during the unloading of pillar indentation.

scholarly journals Mechanical properties of tantalum carbide from high-pressure/high-temperature synthesis and first-principles calculations

2020 ◽  
Vol 22 (9) ◽  
pp. 5018-5023 ◽  
Author(s):  
Weiguo Sun ◽  
Xiaoyu Kuang ◽  
Hao Liang ◽  
Xinxin Xia ◽  
Zhengang Zhang ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
High Pressure ◽  
First Principles ◽  
Tantalum Carbide ◽  
Atomistic Simulations ◽  
First Principles Calculations ◽  
Temperature Synthesis ◽  
High Temperature Synthesis ◽  
High Pressure High Temperature ◽  
Deformation Models

The mechanical strength of ceramic material TaC can be described well with atomistic simulations if realistic deformation models are considered.

scholarly journals Atomistic simulations of Mg–Cu metallic glasses: mechanical properties

2004 ◽  
Vol 387-389 ◽  
pp. 996-1000 ◽  
Author(s):  
Nicholas P. Bailey ◽  
Jakob Schiøtz ◽  
Karsten W. Jacobsen
Keyword(s):  
Mechanical Properties ◽  
Metallic Glasses ◽  
Atomistic Simulations

Atomistic simulations of the mechanical properties of silicon carbide nanowires

2008 ◽  
Vol 77 (22) ◽  
Author(s):  
Zhiguo Wang ◽  
Xiaotao Zu ◽  
Fei Gao ◽  
William J. Weber
Keyword(s):  
Mechanical Properties ◽  
Silicon Carbide ◽  
Atomistic Simulations

Mechanical Properties of Hydrogen Edge–Passivated Chiral Graphene Nanoribbons

2015 ◽  
Vol 5 (4) ◽  
pp. 04015001 ◽  
Author(s):  
Yanbiao Chu ◽  
Tarek Ragab ◽  
Pierre Gautreau ◽  
Cemal Basaran
Keyword(s):  
Mechanical Properties ◽  
Graphene Nanoribbons

scholarly journals A Study on Different Bandwidths and Rim Decorations’ Influence on the Mechanical Properties of Graphene Nanoribbon

2021 ◽  
Vol 2083 (2) ◽  
pp. 022108
Author(s):  
Guo Ziliang
Keyword(s):  
Mechanical Properties ◽  
Modulus Of Elasticity ◽  
Graphene Nanoribbons ◽  
Graphene Nanoribbon ◽  
First Principle ◽  
Ideal Strength ◽  
The Future ◽  
The Ideal

Abstract This paper structured the Graphene Nanoribbon with different bandwidths and rim decorations and obtained the ideal strength and modulus of elasticity based on the calculation under the First Principle. It can be known that the mechanical properties of Graphene Nanoribbon are close to that of graphene, which have less changes with different bandwidth. However, the mechanical properties would be influenced by different decorations which may change the electronic connection state of edge carbon atoms. The results found in this paper can provide some reference for researchers to study the mechanical properties of graphene nanoribbons in the future.

scholarly journals Width Dependent Elastic Properties of Graphene Nanoribbons

Materials ◽  
2021 ◽  
Vol 14 (17) ◽  
pp. 5042
Author(s):  
George Kalosakas ◽  
Nektarios N. Lathiotakis ◽  
Konstantinos Papagelis
Keyword(s):  
Density Functional ◽  
Mechanical Response ◽  
Fracture Strain ◽  
Graphene Nanoribbons ◽  
Atomistic Simulations ◽  
Elastic Parameters ◽  
Third Order ◽  
Theoretical Approaches ◽  
Functional Methods ◽  
Versus Strain

The mechanical response of graphene nanoribbons under uniaxial tension, as well as its dependence on the nanoribbon width, is presented by means of numerical simulations. Both armchair and zigzag edged graphene nanoribbons are considered. We discuss results obtained through two different theoretical approaches, viz. density functional methods and molecular dynamics atomistic simulations using empirical force fields especially designed to describe interactions within graphene sheets. Apart from the stress-strain curves, we calculate several elastic parameters, such as the Young’s modulus, the third-order elastic modulus, the intrinsic strength, the fracture strain, and the Poisson’s ratio versus strain, presenting their variation with the width of the nanoribbon.

Extra strengthening and work hardening in gradient nanotwinned metals

Science ◽  
2018 ◽  
Vol 362 (6414) ◽  
pp. eaau1925 ◽  
Author(s):  
Zhao Cheng ◽  
Haofei Zhou ◽  
Qiuhong Lu ◽  
Huajian Gao ◽  
Lei Lu
Keyword(s):  
Mechanical Properties ◽  
Work Hardening ◽  
Mechanical Performance ◽  
Pure Copper ◽  
Atomistic Simulations ◽  
Gradient Structure ◽  
Mechanical Behaviors ◽  
Unusual Behavior ◽  
Properties Of Materials ◽  
Shed Light

Gradient structures exist ubiquitously in nature and are increasingly being introduced in engineering. However, understanding structural gradient–related mechanical behaviors in all gradient structures, including those in engineering materials, has been challenging. We explored the mechanical performance of a gradient nanotwinned structure with highly tunable structural gradients in pure copper. A large structural gradient allows for superior work hardening and strength that can exceed those of the strongest component of the gradient structure. We found through systematic experiments and atomistic simulations that this unusual behavior is afforded by a unique patterning of ultrahigh densities of dislocations in the grain interiors. These observations not only shed light on gradient structures, but may also indicate a promising route for improving the mechanical properties of materials through gradient design.

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