Related papers: On the competition between dislocation transmissio…
This work quantifies the effect of misfit and threading dislocations on the surface energies of PbTe-PbSe interfaces, with the defect structures of the interfaces being obtained from atomistic and multiscale simulations of their…
The interaction of C atoms with a screw and an edge dislocation is modelled at an atomic scale using an empirical Fe-C interatomic potential based on the Embedded Atom Method (EAM) and molecular statics simulations. Results of atomic…
Polymer translocation is a promising strategy for the next-generation DNA sequencing technologies. The use of biological and synthetic nano-pores, however, still suffers from serious drawbacks. In particular, the width of the membrane layer…
Nanostructured electrodes with voids or interconnected pores accommodate large volume changes, shorten ion diffusion pathways, and enhance the structural reversibility of alloying electrodes. While these nanoporous features improve the…
In traditional phase-field modeling of multiphase materials, a significant challenge arises from the non-local nature of fracture energy regularization, where interfacial toughness is inherently coupled with the properties of the…
We investigate theoretically the translocation of structured RNA/DNA molecules through narrow pores which allow single but not double strands to pass. The unzipping of basepaired regions within the molecules presents significant kinetic…
We use DFT to compute core structures of $a_0[100](010)$ edge, $a_0[100](011)$ edge, $a_0/2[\bar{1}\bar{1}1](1\bar{1}0)$ edge, and $a_0/2[111](1\bar{1}0)$ $71^{\circ}$ mixed dislocations in bcc Fe. The calculations use flexible boundary…
Slip transmission across $\alpha-\beta$ interfaces is of great significance in understanding the strength of $\alpha-\beta$ Ti alloys for aerospace applications. Molecular statics (MS) and molecular dynamics (MD) simulations were conducted…
Employing density-functional theory (DFT) calculations, the generalized-stacking-fault energy (GSFE) curves along two crystallographic slips, glide and shuffle, for both pristine graphene and impurity of boron (B) or nitrogen (N) doped…
Two-dimensional simulations of the coarsening process of the isotropic/smectic-A phase transition are presented using a high-order Landau-de Gennes type free energy model. Defect annihilation laws for smectic disclinations, elementary…
We introduce a diffuse interface model for the phenomenon of electrowetting on dielectric and present an analysis of the arising system of equations. Moreover, we study discretization techniques for the problem. The model takes into account…
Phase field models have emerged as a powerful and flexible framework for simulating complex interface-driven phenomena across a wide range of scientific and engineering applications. In fracture mechanics, the phase field…
A model is described, in which electrical breakdown in high-voltage systems is caused by stochastic fluctuations of the mobile dislocation population in the cathode. In this model, the mobile dislocation density normally fluctuates, with a…
Recently, the phase field method has been increasingly used for brittle fractures in soft materials like polymers, elastomers, and biological tissues. When considering finite deformations to account for the highly deformable nature of soft…
In this work, a combined modelling approach for crack propagation in defective graphene is presented. Molecular dynamics (MD) simulations are used to obtain material parameters (Young's modulus and Poisson ratio) and to determine the energy…
We present a phase field model (PFM) for simulating complex crack patterns including crack propagation, branching and coalescence in rock. The phase field model is implemented in COMSOL and is based on the strain decomposition for the…
We revisit some recents results inspired by the Peierls-Nabarro model on edge dislocations for crystals which rely on the fractional Laplace representation of the corresponding equation. In particular, we discuss results related to…
Effect of a complicated many-body environment is analyzed on the electron random scattering by a 2D mesoscopic open ballistic structure. A new mechanism of decoherence is proposed. The temperature of the environment is supposed to be zero…
The topologies of existing interface elements used to discretize cohesive cracks are such that they can be used to compute the relative displacements (displacement discontinuities) of two opposing segments (in 2D) or of two opposing facets…
In order to relieve the misfitting elastic energy, the hetero-interfaces become semicoherent by forming networks of dislocations. These microscopic structures strongly influence the materials properties associated with the development of…