Related papers: Anomalous Strength Characteristics of Tilt Grain B…
The freestanding twisted bilayer graphene (TBG) is unstable, below a critical twist angle {\theta}_c~3.7 degrees, against a moire (2 \times 1) buckling distortion at T=0. Realistic simulations reveal the concurrent unexpected collapse of…
Grain boundaries (GBs) in metals usually increase electrical resistivity due to their distinct atomic arrangement compared to the grain interior. While the GB structure has a crucial influence on the electrical properties, its relationship…
Understanding and engineering the domain boundaries in chemically vapor deposited (CVD) monolayer graphene will be critical for improving its properties. In this study, a combination of transmission electron microscopy (TEM) techniques…
We examine the fracture mechanics of tearing graphene. We present a molecular dynamics simulation of the propagation of cracks in clamped, free-standing graphene as a function of the out-of-plane force. The geometry is motivated by…
Despite the structures and properties of tilt grain boundaries of graphite surface and graphene have been extensively studied, their effect on the structures and electronic spectra of graphene layers has not been fully addressed. Here we…
We report on scanning tunneling microscopy and spectroscopy of grain boundaries in highly oriented pyrolytic graphite. Grain boundaries showed a periodic structure and an enhanced charge density compared to the bare graphite surface. Two…
The effect of columnar grain boundaries on the fracture toughness was investigated using micro-cantilever fracture testing with a bridge notch, and a unique hard coating consisting of two distinct microstructures: one with columnar grains…
We have investigated by means of first principles calculations the structural and electronic properties of hydrogenated graphene structures with distinct grain boundary defects. Our total energy results reveal that the adsorption of a…
We report a molecular dynamics study on the tensile mechanics of graphene as gradually rotating the tensile direction from armchair to zigzag direction, covering the complete range of chiral directions which has never been explored so far.…
The buckling of graphene nano-ribbons containing a grain boundary is studied using atomistic simulations where free and supported boundary conditions are invoked. We found that when graphene contains a small angle grain boundary the…
Lacking a band gap largely limits the application of graphene in electronic devices. Previous study shows that grain boundaries (GBs) in polycrystalline graphene can dramatically alter the electrical properties of graphene. Here, we…
We have developed a new global optimization method for the determination of interface structure based on the differential evolution algorithm. Here, we applied this method to search for the ground state atomic structures of the grain…
As undesirable defects, grain boundaries (GBs) are widespread in epitaxial graphene using existing growth methods on metal substrates. Employing density functional theory calculations, we first identify that the misorientations of carbon…
Topological defects can affect the physical properties of graphene in unexpected ways. Harnessing their influence may lead to enhanced control of both material strength and electrical properties. Here we present a new class of topological…
Graphene is a material with potential applications in electric, thermal, and mechanical fields, and has seen significant advancements in growth methods that facilitate large-scale production. However, defects during growth and transfer to…
One of the major challenges towards understanding and further utilizing the properties and functional behaviors of grain boundaries (GB) is the complexity of general GBs with mixed tilt and twist characters. Here, we report the correlations…
Graphene, one of the strongest materials ever discovered, triggered the exploration of many 2D materials in the last decade. However, the successful synthesis of a stable nanomaterial requires a rudimentary understanding of the relationship…
We present the results of a computer simulation of the atomic structures of large-angle symmetrical tilt grain boundaries (GBs) $\Sigma 5$ (misorientation angles $\q{36.87}{^{\circ}}$ and $\q{53.13}{^{\circ}}$), $\Sigma 13$ (misorientation…
Recent studies have focused on laser-induced gaps in graphene which have been shown to have a topological origin, thereby hosting robust states at the sample edges. While the focus has remained mainly on these topological chiral edge…
Characterizing microstructural effects on the dynamical response of materials is challenging due to the extreme conditions and the short timescales involved. For example, little is known about how grain boundary characteristics affect spall…