Related papers: Atomistic modeling of metal-nonmetal interphase bo…
We develop a theoretical framework for the diffusion of a single unconstrained species of atoms on a crystal lattice that provides a generalization of the classical theories of atomic diffusion and diffusion-induced phase separation to…
We study the transport dynamics of matter-waves in the presence of disorder and nonlinearity. An atomic Bose-Einstein condensate that is localized in a quasiperiodic lattice in the absence of atom-atom interaction shows instead a slow…
Probing the anomalous nanoscale intermixing using molecular dynamics (MD) simulations in Pt/Ti bilayer we reveal the superdiffusive nature of interfacial atomic transport. It is shown that the Pt atoms undergo anomalous atomic transport…
The recent discovery of polymer diffusive instability (PDI) by Beneitez et al. (Phys. Rev. Fluids, 2023, 8: L101901) poses challenges in implementing artificial conformation diffusion (ACD) in transition simulations of viscoelastic…
The phase-field-crystal model is used to access the structure and thermodynamics of interfaces between two coexisting liquid crystalline phases in two spatial dimensions. Depending on the model parameters there is a variety of possible…
We study the quantum diffusion in quasiperiodic tight-binding models in one, two, and three dimensions. First, we investigate a class of one-dimensional quasiperiodic chains, in which the atoms are coupled by weak and strong bonds aligned…
From a simple model for the driven motion of a planar interface under the influence of a diffusion field we derive a damped nonlinear oscillator equation for the interface position. Inside an unstable regime, where the damping term is…
In this paper we have investigated, through computer simulations, dislocation nucleation and dislocation dynamics in a heterostructure system with the lattice-mismatch interface, i.e. a system with internal strain. In particular, we have…
The thermodynamics of the lattice model of intercalation of ions in crystals is considered in the mean field approximation. Pseudospin formalism is used for the description of interaction of electrons with ions and the possibility of…
Dislocation-assisted phase separation processes in binary systems subjected to irradiation effect are studied analytically and numerically. Irradiation is described by athermal atomic mixing in the form of ballistic flux with spatially…
Phase transformations in metallic grain boundaries (GBs) present significant fundamental interest in the context of thermodynamics of low-dimensional physical systems. We report on atomistic computer simulations of the Cu-Ag system that…
Nucleon drift and diffusion mechanisms in central collisions of asymmetric heavy-ions at near-barrier energies are investigated in the framework of a stochastic mean-field approach. Expressions for diffusion and drift coefficients for…
Atomic migration from metallic contacts, and subsequent filament formation, is recognised as a prevailing mechanism leading to resistive switching in memristors based on two-dimensional materials (2DMs). This study presents a detailed…
A theoretical modeling of the oxygen diffusivity in silicon and germanium crystals both at normal and high hydrostatic pressure has been carried out using molecular mechanics, semiempirical and ab initio methods. It was established that the…
Review of selected fundamental topics on the interaction between phase transformations, fracture, and other structural changes in inelastic materials is presented. It mostly focuses on the concepts developed in the author's group over last…
Anomalous inter-layer atomic transport of deposited impurity atoms on Al(111) has been found by constant temperature molecular dynamics simulations. The low-energy deposition of Pt on Al(111) leads to oscillatory adsorbate-substrate…
In studying solidification process by simulations on the atomic scale, the modeling of crystal nucleation or amorphisation requires the construction of interatomic interactions that are able to reproduce the properties of both the solid and…
Colloidal particles are often seen as big atoms that can be directly observed in real space. They are therefore playing an increasingly important role as model systems to study processes of interest in condensed matter physics such as…
Diffraction phenomena usually can be formulated in terms of a potential that induces the redistribution of a wave's momentum. Using an atomic Bose-Einstein condensate coupled to the orbitals of a state-selective optical lattice, we…
Theory and simulations of simultaneous chemical demixing and phase ordering are performed for a mixed order parameter system with an isotropic-isotropic (I-I) phase separation that is metastable with respect to an isotropic-nematic (I-N)…