Related papers: Prismatic Edge Dislocations in Graphite
We combine high-level theoretical and \emph{ab initio} understanding of graphite to develop a simple, parametrised force-field model of interlayer binding in graphite, including the difficult non-pairwise-additive coupled-fluctuation…
We use our theory of periodized discrete elasticity to characterize defects in graphene as the cores of dislocations or groups of dislocations. Earlier numerical implementations of the theory predicted some of the simpler defect groupings…
Dislocations corresponding to a change of stacking in two-dimensional hexagonal bilayers, graphene and boron nitride, and associated with boundaries between commensurate domains are investigated using the two-chain Frenkel-Kontorova model…
We consider a model for elastic dislocations in geophysics. We model a portion of the Earth's crust as a bounded, inhomogeneous elastic body with a buried fault surface, along which slip occurs. We prove well-posedness of the resulting…
We investigate the physics of the core reconstruction and associated structural excitations (reconstruction defects and kinks) of dislocations in silicon, using a linear-scaling density-matrix technique. The two predominant dislocations…
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…
Ti exhibits complex plastic deformation controlled by active dislocation and twinning systems. Understandings on dislocation cores and twin interfaces are currently not complete or quantitative, despite extensive experimental and simulation…
Solute segregation at twin boundaries in Mg has been widely investigated, yet this phenomenon has not been studied at the equally important basal-prismatic interfaces. To fill this critical gap, this work investigates the segregation…
In this study, we use the mechanism-based strain gradient plasticity theory to evaluate both crack tip dislocation density behaviour and the coupled effect of the material plastic properties and the intrinsic material length on non-linear…
Dislocation-mediated plastic deformation in ceramic materials has sparked renewed research interest due to the technological potential of dislocations. Despite the long research history of dislocations as one-dimensional lattice defects in…
(a+c) dislocations in hexagonal materials are typically observed to be dissociated into partial dislocations. Edge (a+c) dislocations are introduced into (0001) nitride semiconductor layers by the process of plastic relaxation. As there is…
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 theoretically study the diamagnetic levitation and the thermal-driven motion of graphite. Using the quantum-mechanically derived magnetic susceptibility, we compute the equilibrium position of levitating graphite over a periodic…
In this report, we present Raman spectroscopy investigation of the thermal stability and dynamics of graphene edges. It was found that graphene edges (both armchair and zigzag) are not stable and undergo modifications even at temperature as…
Equations for dislocation evolution bridge the gap between dislocation properties and continuum descriptions of plastic behavior of crystalline materials. Computer simulations can help us verify these evolution equations and find their…
Grain structure plays a key role in the mechanical properties of alloy materials. Engineering the grain structure requires a comprehensive understanding of the evolution of grain boundaries (GBs) when a material is subjected to various…
Mesoscale objects with unusual structural features may serve as the analogues of atoms in the design of larger-scale materials with novel optical, electronic or mechanical behaviour. In this paper we investigate the structural features and…
Theoretical calculations of the structure, formation and migration of kinks on a non-dissociated screw dislocation in silicon have been carried out using density functional theory calculations as well as calculations based on interatomic…
A phase field model of a crystalline material at the mesoscale is introduced to develop the necessary theoretical framework to study plastic flow due to dislocation motion. We first obtain the elastic stress from the phase field free energy…
We study the deformation of a fluctuating crystalline sheet confined between two flat rigid walls as a simple model for layered solids where bonds among atoms {\it within} the same layer are much stronger than those {\it between} layers.…