Related papers: Dislocation Field Theory in 2D: Application to Gra…
The Discrete Dislocation (DD) analysis and its computional modeling have been advanced significantly over the past decade. This progress has been further magnified by the idea to couple DD with continuum mechanics analysis in association…
A novel general purpose Finite Element framework is presented to study small-scale metal plasticity. A distinct feature of the adopted distortion gradient plasticity formulation, with respect to strain gradient plasticity theories, is the…
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…
A theory for conduction electron scattering by inhomogeneous crystal lattice strains is developed, based on the differential geometric treatment of deformations in solids. The resulting fully covariant Schr\"odinger equation shows that the…
The growing library of two-dimensional layered materials is providing researchers with a wealth of opportunity to explore and tune physical phenomena at the nanoscale. Here, we review the experimental and theoretical state-of-art concerning…
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…
Modeling dislocations is an inherently multiscale problem as one needs to simultaneously describe the high stress fields near the dislocation cores, which depend on atomistic length scales, and a surface boundary value problem which depends…
The inherent inconsistency in identifying the phase field in the phase field crystal Theory with the material mass and, simultaneously, with material distortion is discussed. In its current implementation, elastic relaxation in the phase…
The distribution of net electric charge in graphene is investigated, using both a constitutive atomic charge-dipole interaction model and an approximate analytical solution to Laplace's equation. We demonstrate a strong size dependence of…
Dislocations are one-dimensional (1D) topological line defects where the lattice deviates from the perfect crystal structure. The presence of dislocations transcends condensed matter research and gives rise to a diverse range of emergent…
Employing density-functional theory (DFT) calculations, the generalized-stacking-fault energy (GSFE) curves along two crystallographic slips, glide and shuffle, for both pristine graphene and impurity of boron (B) or nitrogen (N) doped…
We use a discrete dislocation dynamics (DDD) approach to study the motion of a dislocation under strong stochastic forces that may cause bending and roughening of the dislocation line on scales that are comparable to the dislocation core…
We develop a theory to represent dislocated single crystals at the mesoscopic scale by considering concentrated effects, governed by the distribution theory combined with multiple-valued kinematic fields. Our approach gives a new…
We apply a multiscale modeling approach to study lattice reconstruction in marginally twisted bilayers of transition metal dichalcogenides (TMD). For this, we develop DFT-parametrized interpolation formulae for interlayer adhesion energies…
An action functional is developed for nonlinear dislocation dynamics. This serves as a first step towards the application of effective field theory in physics to evaluate its potential in obtaining a macroscopic description of dislocation…
The carrier mobility of a graphene double-layer system is evaluated on the basis of the Boltzmann transport theory. In this system, two graphene layers are separated by a dielectric barrier layer. We focus on the cases in which there is…
The ability to perform first-principles calculations of electronic and vibrational properties of two-dimensional heterostructures in a field-effect setup is crucial for the understanding and design of next-generation devices. We present…
Classical thermal transport theories that preserve rotational symmetry, predict strong anharmonic scattering of out-of-plane lattice vibrational modes called flexural phonons in flat suspended graphene sheets. Such strong scattering…
The aim of this paper is to investigate the numerical implementation of the Field Dislocation Mechanics (FDM) theory for the simulation of dislocation-mediated plasticity. First, the mesoscale FDM theory of Acharya and Roy (2006) is…
Two-sided flux decoration experiments indicate that threading dislocation lines (TDLs), which cross the entire film, are sometimes trapped in metastable states. We calculate the elastic energy associated with the meanderings of a TDL. The…