Structure, energy, and structural transformations of graphene grain boundaries from atomistic simulations

Liu, Te‐Huan; Gajewski, Grzegorz; Pao, Chun‐Wei; Chang, Cheng-Chi

doi:10.1016/j.carbon.2011.01.063

Cited by 145 publications

(145 citation statements)

References 41 publications

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“…This has been investigated theoretically using density functional theory 36 and empirical force fields 37,58,59 . Figure 2a shows the computed GB energies γ for a number of symmetric periodic configurations characterized by different values of misorientation angle θ (ref.…”

Section: Grain Boundary Energies and Out-of-plane Deformationsmentioning

confidence: 99%

Polycrystalline graphene and other two-dimensional materials

2014

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Graphene, a single atomic layer of graphitic carbon, has attracted intense attention due to its extraordinary properties that make it a suitable material for a wide range of technological applications. Large-area graphene films, which are necessary for industrial applications, are typically polycrystalline, that is, composed of single-crystalline grains of varying orientation joined by grain boundaries. Here, we present a review of the large body of research reported in the past few years on polycrystalline graphene. We discuss its growth and formation, the microscopic structure of grain boundaries and their relations to other types of topological defects such as dislocations. The review further covers electronic transport, optical and mechanical properties pertaining to the characterizations of grain boundaries, and applications of polycrystalline graphene. We also discuss research, still in its infancy, performed on other 2D materials such as transition metal dichalcogenides, and offer perspectives for future directions of research.Comment: review article; part of focus issue "Graphene applications

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Section: Grain Boundary Energies and Out-of-plane Deformationsmentioning

confidence: 99%

Polycrystalline graphene and other two-dimensional materials

2014

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“…32,33) By relaxing into the third dimension, a two-dimensional sheet can exchange in-plane elastic energy for bending energy. Calculations using Molecular dynamics, 34,35) ab initio 36) and continuum theory 37) have predicted that such behaviour can occur at dislocations and grain boundaries. Furthermore, there is experimental evidence for buckling of graphene from atomic force microscopy, 38) scanning tunnelling microscopy 39) and high resolution TEM.…”

Section: Atomistic Origins Of Radiation-induced Stressmentioning

confidence: 99%

Kink Band Formation in Graphite under Ion Irradiation at 100 and 298 K

et al. 2014

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The effects of displacing radiation in graphitic materials are important for technologies including nuclear power, graphitic-based nanocomposites and hybrid graphenesilicon high-speed integrated electronics. These applications expose graphitic materials to displacing irradiation either during manufacture and/or involve the deployment of these materials into irradiating environments. One of the most interesting phenomena in the response of graphite to irradiation is the formation of kink bands on the surface of the material. Here we apply the technique of transmission electron microscopy with in situ ion irradiation to observe the dynamic formation of these features. Kink bands were created at both 100 and 298 K with doming of the samples also observed due to radiation induced dimensional change leading to mechanical deformation. Probably at 298 K, but certainly at 100 K, there should be no point defect mobility in graphite according to the latest theoretical calculations. However, some of the theories of dimensional change in graphite require point defect motion and agglomeration in order to operate. The implications of the experimental results for existing theories and the possibility of thermal effects due to the ion irradiation are discussed.

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“…This can be readily illustrated by considering a plain sheet of paper: try to compress it in the in-plane direction or perhaps pinch it in the center, and it will most certainly not get smaller, but will rather buckle. The importance of three-dimensional (3D) buckling in strained 2D materials has been pointed out earlier [10][11][12][13][14][15][16] . However, as accounting for 3D out-of-plane deformations significantly complicates calculations 12 , such deformations have either been omitted in theoretical studies, or the studied systems have been too small to describe the long-range corrugations 9,[17][18][19][20][21][22][23] .…”

mentioning

confidence: 98%

Atomic scale study of the life cycle of a dislocation in graphene from birth to annihilation

et al. 2013

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Dislocations, one of the key entities in materials science, govern the properties of any crystalline material. Thus, understanding their life cycle, from creation to annihilation via motion and interaction with other dislocations, point defects and surfaces, is of fundamental importance. Unfortunately, atomic-scale investigations of dislocation evolution in a bulk object are well beyond the spatial and temporal resolution limits of current characterization techniques. Here we overcome the experimental limits by investigating the two-dimensional graphene in an aberration-corrected transmission electron microscope, exploiting the impinging energetic electrons both to image and stimulate atomic-scale morphological changes in the material. The resulting transformations are followed in situ, atom-by-atom, showing the full life cycle of a dislocation from birth to annihilation. Our experiments, combined with atomistic simulations, reveal the evolution of dislocations in two-dimensional systems to be governed by markedly long-ranging out-of-plane buckling.

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Structure, energy, and structural transformations of graphene grain boundaries from atomistic simulations

Cited by 145 publications

References 41 publications

Polycrystalline graphene and other two-dimensional materials

Polycrystalline graphene and other two-dimensional materials

Kink Band Formation in Graphite under Ion Irradiation at 100 and 298 K

Atomic scale study of the life cycle of a dislocation in graphene from birth to annihilation

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