Related papers: Anomalous Strength Characteristics of Tilt Grain B…
The edges of graphene-based systems possess unusual electronic properties, originating from the non-trivial topological structure associated to the pseudo-spinorial character of the electron wave-functions. These properties, which have no…
Conventional three-dimensional crystal lattices are terminated by surfaces, which can demonstrate complex rebonding and rehybridisation, localised strain and dislocation formation. Two dimensional crystal lattices, of which graphene is the…
A strategy to overcome sluggish hydrogenation/dehydrogenation of magnesium is demonstrated by creating magnesium-graphene interphase boundaries via high-pressure torsion (HPT). HPT reduces the grain size of pure magnesium from 1 mm to 850…
Previous simulation and experimental studies have shown that some grain boundaries (GBs) can couple to applied shear stresses and be moved by them, producing shear deformation of the lattice traversed by their motion. While this coupling…
Grain boundaries control a wide variety of bulk properties in polycrystalline materials, so simulation methods like density functional theory are routinely used to study their structure-property relationships. A standard practice for such…
The folding of monolayer graphene leads to new layered systems, termed twisted bilayer graphene (TBG), generally displaying a certain interlayer rotation away from crystallographic alignment. We here present an atomic force microscopy study…
The remarkable electrical, optical and mechanical properties of graphene make it a desirable material for electronics, optoelectronics and quantum applications. A fundamental understanding of the electrical conductivity of graphene across a…
It was recently reported that segregation of Zr to grain boundaries (GB) in nanocrystalline Cu can lead to the formation of disordered intergranular films [1,2]. In this study we employ atomistic computer simulations to study how the…
The role that grain boundary (GB) structure plays on the plasticity of interfaces with preexisting cracks and on the interface crack dynamics was investigated using MD for both <100> and <110> aluminum STGBs. In simulations with a crack at…
Grain boundaries with [111] tilt axes are common in polycrystalline face centered cubic metals. For copper (111) films, emergent grain boundaries close to surface have tilt axes that are shifted away from [111] that are lower in energy than…
Richness and complexity of Raman spectra related to graphene materials is established from years to decades, with, among others: the well-known G, D, 2D,... bands plus a plethora of weaker bands related to disorder behavior, doping, stress,…
We propose a spectral viewpoint for grain boundaries that are generally quasiperiodic. To accurately capture the spectra computationally, it is crucial to adopt the projection method for quasiperiodic functions. Armed with the…
The discovery of correlated phases in twisted moir\'e superlattices accelerated the search for low-dimensional materials with exotic properties. A promising approach uses engineered substrates to strain the material. However, designing…
This paper investigates the statistical behavior of two-dimensional grain microstructures during grain growth under anisotropic grain boundary characters. We employ the threshold-dynamics method, which allows for unparalleled computational…
The interaction between a graphene layer and a hexagonal Boron Nitride (hBN) substrate induces lateral displacements and strains in the graphene layer. The displacements lead to the appearance of commensurate regions and the existence of an…
We study the damage process of fiber bundles in a wedge-shape geometry which ensures a constant strain gradient. To obtain the wedge geometry we consider the three-point bending of a bar, which is modelled as two rigid blocks glued together…
The uniaxial tensile test response of a H decorated $\Sigma$ 5 [100] twist grain boundary (GB) in face-centered-cubic Al has been examined with first principles. The impurity shows a strong tendency to relocate during loading. To capture…
Conventional strategies for enhancing creep resistance often rely on grain boundary strengthening, yet this approach can inadvertently promote premature grain boundary fracture. This study presents a subtractive alloy design strategy for…
Graphene, a one-layer honeycomb lattice of carbon atoms, exhibits unconventional phenomena and attracts much interest since its discovery. Recently, an unexpected Mott-like insulator state induced by moir\'e pattern and a superconducting…
Tight-binding calculations predict that the AA-stacked graphene bilayer has one electron and one hole conducting bands, and that the Fermi surfaces of these bands coincide. We demonstrate that as a result of this degeneracy, the bilayer…