Related papers: Applicability of molecular statics simulation to p…
Atomic-scale calculations for the dynamics of the 90$^0$ partial glide dislocation in silicon are made using the effective-medium tight-binding theory. Kink formation and migration energies for the reconstructed partial dislocation are…
The intersection between dislocations and a Ag(111) surface has been studied using an interplay of scanning tunneling microscopy (STM) and molecular dynamics (MD). Whereas the STM provides atomically resolved information about the surface…
We use a new variant of Molecular Static method for simulation of the atomic structure near nanovoids. In our model an iterative procedure is employed, in which the atomic structure in the void vicinity and the parameter determining the…
Large-scale atomistic calculations, using empirical potentials for modeling semiconductors, have been performed on a stressed system with linear surface defects like steps. Although the elastic limits of systems with surface defects remain…
Generally displacement fields in the vicinity of voids were determined by the equations of theory of elasticity. Such a description has its disadvantages as it does not take into account the discrete atomic structure of materials and it…
We compare the models that have been proposed in the literature for the atomic structure of the 90-degree partial dislocation in the homopolar semiconductors, silicon, diamond, and germanium. In particular, we examine the traditional…
From their birth in the manufacturing process, materials inherently contain defects that affect the mechanical behavior across multiple length and time-scales, including vacancies, dislocations, voids and cracks. Understanding, modeling,…
We present a methodology for the investigation of dislocation energetics in segregated alloys based on Monte Carlo simulations which equilibrate the topology and composition of the dislocation core and its surroundings. An…
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 simulate structure in the vicinity of different size nanovoids using a new variant of the Molecular Statics, wherein atomic structure in the vicinity of nanovoids and the parameters that define the displacements of atoms placed in…
A multiscale scheme combining molecular dynamics (MD) and microscopic phase-field theory is proposed to study the structural phase transformations in solids with inhomogeneous strain field. The approach calculates strain response based on…
In recent years, simulation methods based on the scaling of atomic potential functions, such as quasi-coarse-grained dynamics and coarse-grained dynamics, have shown promising results for modeling crystalline systems at multiple scales.…
Solute segregation at twin boundaries in Mg has been widely investigated, yet this phenomenon has not been studied at the equally important basal-prismatic interfaces. To fill this critical gap, this work investigates the segregation…
Discrete models of dislocations in cubic crystal lattices having one or two atoms per unit cell are proposed. These models have the standard linear anisotropic elasticity as their continuum limit and their main ingredients are the elastic…
First principles total-energy pseudopotential calculations have been performed to investigate STM images of the (110) cross-sectional surface of Mn-doped GaAs. We have considered configurations with Mn in interstitial positions in the…
Spatial multiscale methods have established themselves as useful tools for extending the length scales accessible by conventional statics (i.e., zero temperature molecular dynamics). Recently, extensions of these methods, such as the…
Dislocation velocities and mobilities are studied by Molecular Dynamics simulations for edge and screw dislocations in pure aluminum and nickel, and edge dislocations in Al-2.5%Mg and Al-5.0%Mg random substitutional alloys using EAM…
Atomistic quantum transport simulation of realistically large devices is computationally very demanding. The widely used mode space (MS) approach can significantly reduce the numerical cost but good MS basis is usually very hard to obtain…
Active room temperature diffusion-less climb of the <a> edge dislocations in model Mg-Al alloys was observed using molecular dynamics simulations. Dislocations on prismatic and pyramidal I planes climb through the basal plane to overcome…
Atomistic simulations were carried out to analyze the interaction between $< a>$ basal dislocations and precipitates in Mg-Al alloys and the associated strengthening mechanisms.