Related papers: Fast Diffusion Mechanism of Silicon Tri-interstiti…
Hole formation in a polycrystalline Ni film on an $\alpha$-Al$_2$O$_3$ substrate coupled with a continuum diffusion analysis demonstrates that Ni diffusion along the Ni/$\alpha$-Al$_2$O$_3$ interface is surprisingly fast. Ab initio…
Diffusive transport of particles or, more generally, small objects is a ubiquitous feature of physical and chemical reaction systems. In configurations containing confining walls or constrictions transport is controlled both by the…
The propagation of incoherent elastic energy in a three-dimensional solid due to the scattering by many, randomly placed and oriented, pinned dislocation segments, is considered in a continuum mechanics framework. The scattering mechanism…
Diffusion of colloidal particles in a complex environment such as polymer networks or biological cells is a topic of high complexity with significant biological and medical relevance. In such situations, the interaction between the…
The evolution of the interface propagation in a slowly rotating half-filled horizontal cylinder is studied using MRI. Initially, the cylinder contains two axially segregated bands of small and large particles with a sharp interface. The…
Metastable condensed matter typically fluctuates about local energy minima at the femtosecond time scale before transitioning between local minima after nanoseconds or microseconds. This vast scale separation limits the applicability of…
In this paper we use density-functional theory calculations to analyze both the stability and diffusion of Cu adatoms near and on the H-passivated Si(001) surface. Two different Cu sources are considered: depositing Cu from vacuum, and…
We report on a particle-based numerical study of sheared amorphous solids in the dense slow flow regime. In this framework, deformation and flow are accompanied by critical fluctuation patterns associated with the macroscopic plastic…
We study the transport properties of a system of active particles moving at constant speed in an heterogeneous two-dimensional space. The spatial heterogeneity is modeled by a random distribution of obstacles, which the active particles…
The diffusion of particles in complex media has gained significant interest due to its dual relevance: probing the viscoelastic properties of materials via microrheology and assessing the extent of particle displacement over time. In this…
Diffusion plays a key role in microstructure evolution at multicomponent alloys: diffusion controls the kinetics of phase transformations and alloy homogenization. This study aims at developing computationally efficient approaches to…
We investigate the transport diffusivity of artificial microswimmers, a.k.a. Janus particles, moving in a sinusoidal channel in the absence of external biases. Their diffusion constant turns out to be quite sensitive to the self-propulsion…
The coefficient of diffusion of hydrogen in crystalline silicon is calculated using tight-binding molecular dynamics. Our results are in good quantitative agreement with an earlier study by Panzarini and Colombo [Phys. Rev. Lett. 73, 1636…
The diffraction of fast atoms at crystal surfaces is ideal for a detailed investigation of the surface electronic density. However, instead of sharp diffraction spots, most experiments show elongated streaks characteristic of inelastic…
We expand on a recent study of a lattice model of interacting particles [Phys. Rev. Lett. 111, 110601 (2013)]. The adsorption isotherm and equilibrium fluctuations in particle number are discussed as a function of the interaction. Their…
The analytical solutions of the equations describing impurity diffusion due to migration of nonequilibrium impurity interstitials were obtained for the impurity redistribution during ion implantation at elevated temperatures and for…
Using a combination of kinetic Activation Relaxation Technique with empirical potential and ab initio based climbing image nudged elastic band method, we perform an extensive search of the migration and rotation paths of the most stable…
First principles density functional theory (DFT) investigation of native interstitials and the associated self-diffusion mechanisms in {\alpha}-Cr2O3 reveals that interstitials are more mobile than vacancies of corresponding species. Cr…
We propose a computational procedure for creating a stable equilibrium triple junction (TJ) with controlled grain misorientations. We apply this procedure to construct a TJ between a {\Sigma}5(210) grain boundary (GB) and two general…
In our recent work on concentrated suspensions of uniformly porous colloidal spheres with excluded volume interactions, a variety of short-time dynamic properties were calculated, except for the rotational self-diffusion coefficient. This…