相关论文: Revealing the 3D Structure of Graphene Defects

The properties of polycrystalline materials are often dominated by the size of their grains and by the atomic structure of their grain boundaries. These effects should be especially pronounced in 2D materials, where even a line defect can…

Topological defects in graphene, dislocations and grain boundaries, are still not well understood despites the considerable number of experimental observations. We introduce a general approach for constructing dislocations in graphene…

We have characterized the structure of 176 different single-layer graphene grain boundaries using $>$1000 experimental HRTEM images using a semi-automated structure processing routine. We introduce a new algorithm for generating grain…

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…

Predicting the shape of grain boundaries is essential to control results of the growth of large graphene crystals. A global energy minimum search predicting the most stable final structure contradicts experimental observations. Here we…

Grain boundaries are topological defects that often have a disordered character. Disorder implies that understanding general trends is more important than accurate investigations of individual grain boundaries. Here we present trends in the…

We directly visualize the three-dimensional (3D) geometry and dynamics of silicon impurities in graphene as well as their dynamics by aberration-corrected scanning transmission electron microscopy. By acquiring images when the sample is…

Graphene's intrinsically corrugated and wrinkled topology fundamentally influences its electronic, mechanical, and chemical properties. Experimental techniques allow the manipulation of pristine graphene and the controlled production of…

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…

The physical processes occurring in the presence of disorder: point defects, grain boundaries, etc. may have detrimental effects on the electronic properties of graphene. Here we present an approach to reveal the grain structure of graphene…

We develop a conformal geometric model for grain boundaries in graphene based on a periodic line of alternating disclinations. Within the framework of (2+1)-dimensional gravity, we solve a reduced form of the Einstein equations to determine…

The effect of grain boundaries and wrinkles on the electrical properties of polycrystalline graphene is pronounced. Here we investigate the stitching between grains of polycrystalline graphene, specifically, overlapping of layers at the…

Using molecular dynamics simulations and first principles calculations, we have studied the structure and mechanical strength of tilt grain boundaries in graphene sheets that arise during CVD growth of graphene on metal substrates.…

Defects such as grain boundaries (GBs) are almost inevitable during the synthesis process of 2D materials. To take advantage of the fascinating properties of 2D materials, understanding the nature and impact of various GB structures on the…

We propose GrainGNN, a surrogate model for the evolution of polycrystalline grain structure under rapid solidification conditions in metal additive manufacturing. High fidelity simulations of solidification microstructures are typically…

Graphene can at present be grown at large quantities only by the chemical vapor deposition method, which produces polycrystalline samples. Here, we describe a method for constructing realistic polycrystalline graphene samples for atomistic…

Grain boundaries are dominant imperfections in nanocrystalline materials that form a complex 3-dimensional (3D) network. Solute segregation to grain boundaries is strongly coupled to the grain boundary character, which governs the stability…

Atomistic simulations were utilized to obtain microscopic information of the elongation process in graphene sheets consisting of various embedded symmetric tilt grain boundaries (GBs). In contrast to pristine graphene, these GBs fractured…

Grain boundaries, the two-dimensional (2D) defects between differently oriented crystals, control mechanical and transport properties of materials. Our fundamental understanding of grain boundaries is still incomplete even after nearly a…

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…