Related papers: Molecular static simulation of edge dislocation co…
We show here how density functional theory calculations can be used to predict the temperatureand orientation-dependence of the yield stress of body-centered cubic (BCC) metals in the thermallyactivated regime where plasticity is governed…
We elucidated the core structure of screw dislocations in ordered B2 FeCo using a recent magnetic bond-order potential (BOP) [Egorov et al., Phys. Rev. Mater. 7, 044403 (2023)]. We corroborated that dislocations in B2 FeCo exist in pairs…
It has been shown in experiments that self-climb of prismatic dislocation loops by pipe diffusion plays important roles in their dynamical behaviors, e.g., coarsening of prismatic loops upon annealing, as well as the physical and mechanical…
Grain boundary networks and their evolution are strongly influenced by triple junctions. The defect nature of these line defects significantly affects the properties of the network, but they have not been fully characterized to date. Here,…
We have employed the improved Peierls-Nabarro (P-N) equation to study the properties of 1/2<110> edge dislocation in {111} plane in FCC metals Al, Cu, Ir, Pd, and Pt. The generalized-stacking-fault energy (GSFE) surface entering the…
Particle based methods such as the Discrete Element Method and the Lattice Spring Method may be used for describing the behaviour of isotropic linear elastic materials. However, the common bond models employed to describe the interaction…
In an attempt to bridge the gap between atomistic and continuum plasticity simulations of hydrogen in iron, we present three dimensional discrete dislocation plasticity simulations incorporating the hydrogen elastic stress and a hydrogen…
A general procedure to investigate the elastic response and calculate the elastic constants of stressed and unstressed materials through continuum field modeling, particularly the phase field crystal (PFC) models, is presented. It is found…
Understanding plastic deformation of crystals in terms of the fundamental physics of dislocations has remained a grand challenge in materials science for decades. To overcome this, the Discrete Dislocation Dynamics (DDD) method has been…
The vibrational entropy of a solid at finite temperature is investigated from the perspective of information theory. Ab initio molecular dynamics (AIMD) simulations generate ensembles of atomic configurations at finite temperature from…
We perform event-driven molecular dynamics simulations of a system composed by uniaxial hard ellipsoids for different values of the aspect-ratio and packing fraction . We compare the molecular orientational-dependent structure factors…
The bit-rock interaction considerably affects the dynamics of a drill string. One critical condition is the stick-slip oscillations, where torsional vibrations are high; the bit angular speed varies from zero to about two times (or more)…
The exceptional combination of strength and ductility in multi-component alloys is often attributed to the interaction of dislocations with the various solute atoms in the alloy. To study these effects on the mechanical properties of such…
Atomic scale simulations are a key element of modern science in that they allow to understand, and even predict, complex physical or chemical phenomena on the basis of the fundamental laws of nature. Among the different existing atomic…
We use the phase field crystal model to study nucleation of edge dislocations in two dimensions under an applied stress field. A dislocation dipole nucleates under the applied stress, consistent with Burgers vector conservation. The phase…
We introduce a novel computational approach for the investigation of complex correlated electron materials which makes it possible to evaluate interatomic forces and thereby determine atomic displacements and structural transformations…
In a nuclear reactor, the Zr-$x$Nb alloy, which is used as a structural material in the core region, is irradiated by energetic particles that cause the atoms to be displaced from their lattice sites and giving rise to crystal defects. The…
In this paper, we present a continuum model to compute the energy of low angle grain boundaries for any given degrees of freedom (arbitrary rotation axis, rotation angle and boundary plane orientation) based on a continuum dislocation…
We develop a mesoscopic dislocation dynamics model for vacancy-assisted dislocation climb by upscalings from a stochastic model on the atomistic scale. Our models incorporate microscopic mechanisms of (i) bulk diffusion of vacancies, (ii)…
This work unravels the atomic details of the interaction of solute atoms with nanoscale crystalline defects. The complexity of this phenomenon is elucidated through detailed atom probe tomographic investigations on epitaxially-strained,…