Related papers: Resolving the Structural Duality of Graphene Grain…
Abnormal grain growth (AGG) influences the properties of polycrystalline materials; however, the underlying mechanisms, particularly the role of solute segregation at the grain boundary (GB), are difficult to quantify precisely. This study…
Defects in solid commonly limit mechanical performance of the material. However, recent measurements reported that the extraordinarily high strength of graphene is almost retained with the presence of grain boundaries. We clarify in this…
The structure stability and electronic properties of edge carboxylated hexagonal and triangular graphene quantum dots are investigated by using density functional theory. The calculated binding energies show that the hexagonal clusters with…
Hybrid Graphene/magnetic structures offer a unique playground for fundamental research, and opportunities for emerging technologies. Graphene-spaced ultrathin structures with antiferromagnetic exchange-coupling (AFC) seem a relevant…
Graphene has become in last decades a paradigmatic example of two-dimensional and so-called van-der-Waals layered materials, showing large anisotropy in their physical properties. Here we study the elastic properties and mechanical…
Large-area two-dimensional (2D) materials for technical applications can now be produced by chemical vapor deposition (CVD). Unfortunately, grain boundaries (GBs) are ubiquitously introduced as a result of the coalescence of grains with…
Grain boundaries with dangling bonds (DBGB) in graphene are studied by atomistic Monte Carlo and molecular dynamics simulations in combination with density functional (SIESTA) calculations. The most stable configurations are selected and…
The contact strength, adhesion and friction, between graphene and an incommensurate crystalline substrate such as {\it h}-BN depends on their relative alignment angle $\theta$. The well established Novaco-McTague (NM) theory predicts for a…
It is well known that the twinning is an important mode of plastic deformation in nanocrystalline materials. As a result, it is expected that the twin can interact with different grain boundaries (GBs) during the plastic deformation.…
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…
Different stacking sequences of graphene are investigated using a combination of experimental and theoretical methods. The high-resolution transmission electron microscopy (HRTEM) of the stacking sequence of several layers of graphene,…
Single-layer graphene structures and devices are commonly defined using reactive ion etching and plasma etching with O2 or Ar as the gaseous etchants. Although optical microscopy and Raman spectroscopy are widely used to determine the…
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…
Graphynes and graphdiynes are generic names for families of two-dimensional carbon allotropes, where acetylenic groups connect benzenoid-like hexagonal rings, with the co-existence of sp and sp2 hybridized carbon atoms. The main differences…
The quantum-mechanochemical-reaction-coordinate simulations have been performed to investigate the mechanical properties of hydrogen functionalized graphene. The simulations disclosed atomically matched peculiarities that accompany the…
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 report a computational discovery of novel grain boundary structures and multiple grain boundary phases in elemental bcc tungsten. While grain boundary structures created by the \gamma-surface method as a union of two perfect half…
Graphene is locally two-dimensional but not flat. Nanoscale ripples appear in suspended samples and rolling-up often occurs when boundaries are not fixed. We address this variety of graphene geometries by classifying all ground-state…
Devices made from two-dimensional (2D) materials such as graphene or transition metal dichalcogenides possess interesting electronic properties that can become accessible to experimental probes when the samples are protected from…