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A discrete model describing defects in crystal lattices and having the standard linear anisotropic elasticity as its continuum limit is proposed. The main ingredients entering the model are the elastic stiffness constants of the material…
The fully two-dimensional Peierls barrier map of screw dislocations in BCC iron has been calculated using the first principles method to identify the migration path of a dislocation core. An efficient method to correct the effect of the…
We propose a discrete lattice model of the energy of dislocations in three-dimensional crystals which properly accounts for lattice symmetry and geometry, arbitrary harmonic interatomic interactions, elastic deformations and discrete…
The paper presents a study of two full-core, edge dislocations of opposite Burgers vectors in 4H-SiC, conducted using the first-principles density functional theory methods. We have determined the creation energy of the dislocations as a…
We propose and analyze a simple variational model for dislocations at semi-coherent interfaces. The energy functional describes the competition between two terms: a surface energy induced by dislocations that compensate the lattice misfit…
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…
In linearised continuum elasticity, the elastic strain due to a straight dislocation line decays as $O(r^{-1})$, where $r$ denotes the distance to the defect core. It is shown in Ehrlacher, Ortner, Shapeev (2016) that the core correction…
Starting from three-dimensional elasticity we derive a rod theory for biphase materials with a prescribed dislocation at the interface. The stored energy density is assumed to be non-negative and to vanish on a set consisting of two copies…
Disclination configurations of a nematic liquid crystal are studied within a self-consistent molecular field theory. The theory is based on a tensor order parameter, and can accommodate anisotropic elastic energies without the known…
In this paper, we proposed a novel method using the elementary number theory to investigate the discrete nature of the screw dislocations in crystal lattices, simple cubic (SC) lattice and body centered cubic (BCC) lattice, by developing…
Body-centred cubic (BCC) transition metals tend to be brittle at low temperatures, posing significant challenges in processing and major concerns for damage tolerance. The brittleness is largely dictated by the screw dislocation core; the…
The interaction of screw dislocations with an applied stress is studied using atomistic simulations in conjunction with a continuum treatment of the role played by the far field boundary condition. A finite cell of atoms is used to consider…
The interaction between dislocations is fundamental to plastic deformation, work hardening, and defect accumulation. While extensive research has focused on the impact of solutes on individual dislocations, how solutes affect…
We investigate the nonuniform motion of a straight screw dislocation in infinite media in the framework of the translational gauge theory of dislocations. The equations of motion are derived for an arbitrary moving screw dislocation. The…
A multiscale approach based on molecular dynamics (MD) and kinetic Monte Carlo (kMC) methods is developed to simulate the dynamics of an $\langle \mathbf{a} \rangle$ screw dislocation in $\alpha$-Ti. The free energy barriers for the core…
In quasicrystals, there are not only conventional, but also phason displacement fields and associated Burgers vectors. We have calculated approximate solutions for the elastic fields induced by two-, three- and fivefold straight screw- and…
Molecular static simulations have been performed to study the interaction between a single dislocation and a substitutional Al solute atom in a pure crystal of Ni. When the Al solute is situated at intermediate distance from the slip plane,…
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…
Strain fields, dislocations and defects may be used to control electronic properties of graphene. By using advanced imaging techniques with high-resolution transmission electron microscopes, we have measured the strain and rotation fields…
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…