Related papers: Study of Oxygen Diffusion and Clustering in Silico…
Metal clusters are partway between molecular and bulk systems and thus exhibit special physical and chemical properties. Atoms can rearrange within a cluster to form different structural isomers. Internal degrees of freedom and the…
In this article we study the trapped motion of a molecule undergoing diffusivity fluctuations inside a harmonic potential. For the same diffusing-diffusivity process, we investigate two possible interpretations. Depending on whether…
Molecular dynamics simulations are a powerful tool to study diffusion processes in battery electrolyte and electrode materials. From a single molecular dynamics simulation many properties relevant to diffusion can be obtained, including the…
Unimolecular evaporation in rotating atomic clusters is investigated using phase space theory (PST) and molecular dynamics simulations. The rotational densities of states are calculated in the sphere+atom approximation, and analytical…
Understanding and predicting the dominant diffusion processes in Cr2O3 is essential to its optimization for anti-corrosion coatings, spintronics, and other applications. Despite significant theoretical effort in modeling defect mediated…
Based on recent calculations of the self-diffusion (SD) coefficient in amorphous silicon (a-Si) by classical Molecular Dynamics simulation [M. Posselt, H. Bracht, and D. Radi\'c, J. Appl. Phys. 131, 035102 (2022)] detailed investigations on…
Diffusion in a multidimensional energy surface with minima and barriers is a problem of importance in statistical mechanics and also has wide applications, such as protein folding. To understand it in such a system, we carry out theory and…
The surface diffusion potential landscape plays an essential role in a number of physical and chemical processes such as self-assembly and catalysis. Diffusion energy barriers can be calculated theoretically for simple systems, but there is…
We present an experimental investigation of the statistical properties of spherical granular particles on an inclined plane that are excited by an oscillating side-wall. The data is obtained by high-speed imaging and particle tracking…
A full understanding of glasses requires an accurate atomistic picture of the complex activated processes that constitute the low-temperature dynamics of these materials. To this end, we generate over five thousand activated events in…
An optimized interatomic potential has been constructed for silicon using a modified Tersoff model. The potential reproduces a wide range of properties of Si and improves over existing potentials with respect to point defect structures and…
It is generally assumed that oxygen potential in a thin oxide electrolyte follows a linear distribution between electrodes. Jacobsen and Mogensen have shown, however, that this is not the case for thin zirconia membranes in solid oxide…
The reported diffusion constants for hydrogen in silicon vary over six orders of magnitude. This spread in measured values is caused by the different concentrations of defects in the silicon that has been studied. Hydrogen diffusion is…
Theoretical continuum models that describe the formation of patterns on surfaces of targets undergoing ion-beam sputtering, are based on Sigmund's formula, which describes the spatial distribution of the energy deposited by the ion. For…
Diffusion of impurity atoms depends on the sublattices occupied, active diffusion mechanisms, and jump frequencies to neighboring sites. The method of perturbed angular correlation of gamma rays (PAC) has been applied over the past decade…
Non-equilibrium processes following the irradiation of atomic clusters with short pulses of vacuum ultraviolet radiation are modelled using kinetic Boltzmann equations. The dependence of the ionization dynamics on the cluster size is…
Collective diffusion coefficient in a one dimensional lattice gas adsorbate is calculated using variational approach. Particles interact via either a long-range, or a long range electron-gas-mediated (for a metallic substrate), or a…
Molecular dynamics and parallel-replica dynamics simulations are applied to investigate the atomic structures and diffusion processes at {\text{Al}\{111\}}\parallel{\text{Si}}\{111\} interphase boundaries constructed by simulated vapor…
Quantum diffusion is studied via dissipative Madelung hydrodynamics. Initially the wave packet spreads ballistically, than passes for an instant through normal diffusion and later tends asymptotically to a sub-diffusive law. It is shown…
Oxygen was electrochemically intercalated into Sr$_2$IrO$_4$ sintered samples, single crystals and a thin film. We estimate the diffusion length to a few $\mu$m and the concentration of the intercalated oxygen to $\delta$ $\simeq$ 0.01. The…