Related papers: Ab initio parametrised model of strain-dependent s…
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,…
Dislocation slip is a general deformation mode and governs the strength of metals. Via discrete dislocation dynamics and molecular dynamics simulations, we investigate the strain rate and dislocation density dependence of the strength of…
A clear understanding of the dynamic behavior of metals is critical for developing superior structural materials as well as for improving material processing techniques such as cold spray and shot peening. Using a high velocity (from 120…
The mechanisms of dislocation/precipitate interaction were studied by means of discrete dislocation dynamics within a multiscale approach. Simulations were carried out using the discrete continuous method in combination with a fast Fourier…
We derive a phase field crystal model that couples the diffusive evolution of a microscopic structure with the fast dynamics of a macroscopic velocity field, explicitly accounting for the relaxation of elastic excitations. This model…
Contact between an elastic manifold and a rigid substrate with a self-affine fractal surface is reinvestigated with Green's function molecular dynamics. Stress and contact autocorrelation functions (ACFs) are found to decrease…
The stress fields of dislocations predicted by classical elasticity are known to be unrealistically large approaching the dislocation core, due to the singular nature of the theory. While in many cases this is remedied with the…
This study presents a physically consistent displacement-driven reformulation of the concept of action-at-a-distance, which is at the foundation of nonlocal elasticity. In contrast to existing approaches that adopts an integral…
The behavior of hyperelastic energies depending on an internal parameter, which is a function of the deformation gradient, is discussed. As an example, the analysis of two models where the parameter describes the activation of a tetanized…
The electronic and magnetic structures of $ {\rm ScFe_2} $ and of its dihydride $ {\rm ScFe_2H_2} $ are self-consistently calculated within the density functional theory (DFT) using the all electron augmented spherical wave (ASW) method…
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…
The elastic moduli of four numerical random isotropic packings of Hertzian spheres are studied. The four samples are assembled with different preparation procedures, two of which aim to reproduce experimental compaction by vibration and…
We study the kinetics of the redistribution of impurity atoms in the elastic fields of dislocations by computer simulation methods. A work consists of several stages. The first is the simulation of a dislocation core structure with a…
The stress-strain relationship of biological soft tissues affected by Marfan's syndrome is believed to be non-convex. More specifically, Haughton and Merodio recently proposed a strain-energy density leading to localized strain softening,…
Here we analyze a three-dimensional distribution of crystallographic slip measured in-situ during the uniaxial deformation of hexagonal Ti-7Al. The slip field is reconstructed using a novel methodology that combines spatially resolved…
The mechanisms of dislocation/precipitate interactions were analyzed in an Al-Cu alloy containing a homogeneous dispersion of $\theta'$ precipitates by means of discrete dislocation dynamics simulations. The simulations were carried out…
Using hybrid exchange-correlation functional in ab initio density functional theory calculations, we study magnetic properties and strain effect on the electronic properties of $\alpha$-graphyne monolayer. We find that a spontaneous…
Starting from a prototypical model of elasto-plasticity in the small-strain and quasi-static setting, where the evolution of the plastic distortion is driven exclusively by the motion of discrete dislocations, this work performs a rigorous…
Density-functional theory forces, stresses and energies comprise a database from which the optimal parameters of a spline-based empirical potential combining Stillinger-Weber and modified embedded-atom forms are determined. Accuracy of the…
Ab initio simulations of dislocations are essential to build quantitative models of material strength, but the required system sizes are often at or beyond the limit of existing methods. Many important structures are thus missing in the…