Related papers: First-Principles Study on the Mobility of Screw Di…
Details are presented of an efficient formalism for calculating transmission and reflection matrices from first principles in layered materials. Within the framework of spin density functional theory and using tight-binding muffin-tin…
We simulate the dislocation core structure in bcc iron using the modified Molecular Static method. A feature of this method is the application of an iterative procedure in which the atomic structure in the vicinity of the defect and the…
We analyse a problem of anti-plane shear in a bi-material plane containing a semi-infinite crack situated on a soft imperfect interface. The plane also contains a small thin inclusion (for instance an ellipse with high eccentricity) whose…
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…
The properties of perfect screw dislocations have been investigated for several zinc-blende materials such as diamond, Si, $\beta$-SiC, Ge and GaAs, by performing first principles calculations. For almost all elements, a core configuration…
In classical elasticity theory the stress-field of a dislocation is characterized by a $1/r$-type singularity. When such a dislocation is considered together with an Allen-Cahn-type phase-field description for microstructure evolution this…
We have employed the semidiscrete variational generalized Peierls-Nabarro model to study the dislocation core properties of aluminum. The generalized stacking fault energy surfaces entering the model are calculated by using first-principles…
Building on ideas introduced by Eshelby in 1953, and on recent dynamical extensions of the Peierls model for screw and edge dislocations, an approximate equation of motion (EoM) to govern non-uniform dislocation motion under time-varying…
The structure and mobility of dislocations in the layered semiconductor InSe is studied within a multiscale approach based on generalized Peierls--Nabarro model with material-specific parametrization derived from first principles. The…
We formulate and study a stochastic model for the thermally-driven motion of interacting straight screw dislocations in a cylindrical domain with a convex polygonal cross-section. Motion is modelled as a Markov jump process, where waiting…
This chapter reviews the different methodological aspects of the ab ini-tio modeling of dislocations. Such simulations are now frequently used to study the dislocation core, i.e. the region in the immediate vicinity of the line defect where…
Predicting the strength of materials requires considering various length and time scales, striking a balance between accuracy and efficiency. Peierls stress measures material strength by evaluating dislocation resistance to plastic flow,…
The microstructural evolution at and near pre-existing grain boundaries (GBs) and dislocations in materials under high radiation doses is still poorly understood. In this work, we use the creation relaxation algorithm (CRA) developed for…
In this work, we present a 3D Phase Field Dislocation Dynamics (PFDD) model for body-centered cubic (BCC) metals. The model formulation is extended to account for the dependence of the Peierls barrier on the line-character of the…
The presence of interfaces and grain boundaries significantly impacts the mechanical properties of materials, particularly when dealing with micro- or nano-scale samples. Distinct interactions between dislocations and grain boundaries can…
Accurate determination of carrier transport properties in two-dimensional (2D) materials is critical for designing high-performance nano-electronic devices and quantum information platforms. While first-principles calculations effectively…
First principles calculations have given a new insight into the energies of point defects in many different materials, information which cannot be readily obtained from experiment. Most such calculation are done at zero Kelvin, with the…
In the modeling of dislocations one is lead naturally to energies concentrated on lines, where the integrand depends on the orientation and on the Burgers vector of the dislocation, which belongs to a discrete lattice. The dislocations may…
In this paper a geometric field theory of dislocation dynamics and finite plasticity in single crystals is formulated. Starting from the multiplicative decomposition of the deformation gradient into elastic and plastic parts, we use…
We introduce a computational framework for first-principles density matrix transport within the Wigner function formalism to predict transport of quantum-mechanical degrees of freedom such as spin over long time and length scales. This…