Related papers: First-principles study of $\langle c+a \rangle$ di…
Flow-induced configuration dynamics and scission of rodlike micelles are studied for the first time using molecular dynamics simulations in presence of explicit solvent and salt. Predicted dependence of tumbling frequency and orientation…
First-principles thermodynamic models based on the cluster expansion formalism, monte-carlo simulations and quantum-mechanical total energy calculations are employed to compute short-range-order parameters and diffuse-antiphase-boundary…
A Phenomenological Mesoscopic Field Dislocation Mechanics (PMFDM) model is developed, extending continuum plasticity theory for studying initial-boundary value problems of small-scale plasticity. PMFDM results from an elementary space-time…
We study the magnetic excitations on top of the plateaux states recently discovered in spin-Peierls systems in a magnetic field. We show by means of extensive density matrix renormalization group (DMRG) computations and an analytic approach…
We perform a first-principles study of Mg adatom and adislands on the Mg(0001) surface, and Be adatom on Be(0001), to obtain further insights into the previously reported energetic preference of the fcc faulty stacking of Mg monomers on…
Neutron irradiation progressively changes the properties of zirconium alloys: they harden and their average c/a lattice parameter ratio decreases with fluence. The bombardment by neutrons produces point defects, which evolve into…
We report high resolution x-ray diffraction measurements of (Ga,Mn)As and (Ga,Mn)(As,P) epilayers. We observe a structural anisotropy in the form of stacking faults which are present in the (111) and (11-1) planes and absent in the (-111)…
A model based on dislocation glide controlled by the nucleation and propagation of kink pairs in a high Peierls stress crystal is revisited and modified to account for changes in dislocation densities and segment lengths with temperature…
In a previous paper (Leblond et al., 2011), we proposed a theoretical interpretation of the experimentally well known instability of coplanar crack propagation in mode I+III. The interpretation relied on a stability analysis based on…
Low-lying bandhead states in axially prolate deformed odd-odd nuclei have long been described essentially within the rotor+two-quasiparticle picture. This approach allows one to explain the appearance of so-called Gallagher-Moszkowski…
We investigate the effects of topological defects (dislocations) to the ground state of the solid-on-solid (SOS) model on a simple cubic disordered substrate utilizing the min-cost-flow algorithm from combinatorial optimization. The…
In this paper we present a simple and effective numerical method which allows a fast Fourier transformation-based evaluation of stress generated by dislocations with arbitrary directions and Burgers vectors if the (site-dependent)…
Movement of edge (line) dislocations in FCC steel 310S is shown to depend on the size on nanoscale structures, based on modeling withing molecular dynamics (MD). The effect is attributed to time (and size) dependencies of pressure…
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…
Recently, altermagnetism (AM) has emerged as a new category of magnetism, alongside conventional antiferromagnetism (AFM) and ferromagnetism (FM). In an AM, superconductivity (SC) is faced with a dilemma that the spin-polarized bands,…
The low-energy properties of two-dimensional ensembles of dipole-coupled magnetic nanoparticles are studied as function of structural disorder and particle coverage. Already small deviations from a square particle arrangement lift the…
In metals geometrically necessary dislocations (GNDs) are generated primarily to accommodate strain gradients and they play a key role in the Bauschinger effect, strain hardening, micron-scale size effects and fatigue. During bending large…
The intrinsic stacking fault energy (ISFE) $\gamma$ is a material parameter fundamental to the discussion of plastic deformation mechanisms in metals. Here, we scrutinize the temperature dependence of the ISFE of Au through accurate…
In this letter, we introduce a geometric model to explain the origin of the observed shallow levels in semiconductors threaded by a dislocation density. We show that a uniform distribution of screw dislocations acts as an effective uniform…
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…