Related papers: Large-Scale Experimental and Theoretical Study of …
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…
Most materials in available macroscopic quantities are polycrystalline. Graphene, a recently discovered two-dimensional form of carbon with strong potential for replacing silicon in future electronics, is no exception. There is growing…
We introduce a model for amorphous grain boundaries in graphene, and find that stable structures can exist along the boundary that are responsible for local density of states enhancements both at zero and finite (~0.5 eV) energies. Such…
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 structure and energy of grain boundaries (GBs) are essential for predicting the properties of polycrystalline materials. In this work, we use high-throughput density functional theory calculations workflow to construct the Grain…
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 (GBs) are ubiquitous in large-scale graphene samples, playing a crucial role in their overall performance. Due to their complexity, they are usually investigated as model structures, under the assumption of a fully relaxed…
Graphene, a two-dimensional honeycomb lattice of carbon atoms, is of great interest in (opto)electronics and plasmonics and can be obtained by means of diverse fabrication techniques, among which chemical vapor deposition (CVD) is one of…
Perturbations of the two dimensional carbon lattice of graphene, such as grain boundaries, have significant influence on the charge transport and mechanical properties of this material. Scanning tunneling microscopy measurements presented…
Grain boundaries (GBs), an important constituent of polycrystalline materials, have a wide range of manifestion and significantly affect the properties of materials. Fully understanding the effects of GBs is stalemated due to lack of…
Grain boundaries dramatically affect the properties of polycrystalline materials because of differences in atomic configuration. To fully understand the relationship between grain boundaries and materials properties, systematic studies of…
Understanding and controlling the properties and dynamics of topological defects is a lasting challenge in the study of two-dimensional materials, and is crucial to achieve high-quality films required for technological applications. Here…
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…
Orientation effects on the resistivity of copper grain boundaries are studied systematically with two different atomistic tight binding methods. A methodology is developed to model the resistivity of grain boundaries using the Embedded Atom…
Obtaining microscopic structure-property relationships for grain boundaries are challenging because of the complex atomic structures that underlie their behavior. This has led to recent efforts to obtain these relationships with machine…
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…
A polycrystalline graphene consists of perfect domains tilted at angle {\alpha} to each other and separated by the grain boundaries (GB). These nearly one-dimensional regions consist in turn of elementary topological defects, 5-pentagons…
The study of grain boundary phase transitions is an emerging field until recently dominated by experiments. The major bottleneck in exploration of this phenomenon with atomistic modeling has been the lack of a robust computational tool that…
Graphite is a well-studied material with known electronic and optical properties. Graphene, on the other hand, which is just one layer of carbon atoms arranged in a hexagonal lattice, has been studied theoretically for quite some time but…
We perform a MonteCarlo simulation in order to study the connection between the morphology and the transport properties of grain boundaries (GBs) in graphene. We explore the configurational space of GBs to generate ensembles of realistic…