Related papers: First-Principles Study on the Mobility of Screw Di…
The stability of the perfect screw dislocation in silicon has been investigated using both classical potentials and first-principles calculations. Although a recent study by Koizumi et al . stated that the stable screw dislocation was…
We present a first-principles method based on density functional theory and many-body perturbation theory for computing spin excitations in magnetic systems with noncollinear spin textures. Traditionally, the study of magnetic excitations…
While cracks in isotropic homogeneous materials propagate straight, perpendicularly to the tensile axis, cracks in natural and synthetic composites deflect from a straight path, often increasing the toughness of the material. Here we…
We derive a continuum-level plasticity model for polycrystalline materials in the high energy density regime, based on a single dislocation density and single mobility mechanism, with an evolution model for the dislocation density. The…
We reexamine two essential issues within the Peierls-Nabarro model which are critical in obtaining accurate values for the Peierls stress. The first issue is related to the sampling scheme of the misfit energy across the glide plane and the…
Although point defects in solids are one of the most promising physical systems to build functioning qubits, it remains challenging to position them in a deterministic array and to integrate them into large networks. By means of advanced ab…
Using density functional theory with the generalized gradient approximation and ultra-soft pseudo-potentials, we have calculated structural relaxations of the Cu(532) surface which contains steps and kinks. We find the relaxation pattern to…
Incomplete stacking dislocations are predicted to form at edges of the shorter upper layer in two-dimensional hexagonal bilayers upon stretching the longer bottom layer. A concept of the edge Burgers vector is introduced to describe such…
We study numerically the energetics and atomic mechanisms of misfit dislocation nucleation and stress relaxation in a two-dimensional atomistic model of strained epitaxial layers on a substrate with lattice misfit. Relaxation processes from…
We investigate the transport and separation of overdamped particles under the action of a uniform external force in a two-dimensional periodic energy landscape. Exact results are obtained for the deterministic transport in a square lattice…
We investigate the elastic and isotropic aggregate properties of ferromagnetic bcc iron as a function of temperature and pressure by computing the Helmholtz free energies for the volume-conserving strained structures using the…
Understanding the role played by the microstructure of materials on their macroscopic failure properties is an important challenge in solid mechanics. Indeed, when a crack propagates at a heterogeneous brittle interface, the front is…
We present in this paper an exact study concerning a first order transition induced by an inhomogeneous boundary magnetic field in the 2D Ising model. From a previous analysis of the interfacial free energy in the discrete case (J. Phys. A,…
Optically active spin defects in solids are promising platforms for quantum technologies. Here, we present a first-principles framework to investigate intersystem crossing processes, which represent crucial steps in the optical…
It has recently become popular to analyze the behavior of excess dislocations in plastic deformation under the assumption that such dislocations are arranged into walls with periodic dislocation spacing along the wall direction. This…
Using first principles molecular dynamics simulations, we have determined the threshold displacement energies and the associated created defects in cubic silicon carbide. Contrary to previous studies using classical molecular dynamics, we…
The activation entropy of dislocation glide, a key process controlling the strength of many metals, is often assumed to be constant or linked to enthalpy through the empirical Meyer-Neldel law-both of which are simplified approximations. In…
An algorithm for first-principles electronic structure calculations having a computational cost which scales linearly with the system size is presented. Our method exploits the real-space localization of the density matrix, and in this…
We derive an expression of the core traction contribution to the dislocation elastic energy within linear anisotropic elasticity theory using the sextic formalism. With this contribution, the elastic energy is a state variable consistent…
Thermally-activated $\small{\nicefrac{1}{2}}<111>$ screw dislocation motion is the controlling plastic mechanism at low temperatures in body-centered cubic (bcc) crystals. Motion proceeds by the nucleation and propagation of atomic-sized…