Related papers: Solute diffusion calculation in Fe-Si and Fe-Cr-Si…
This work investigates solute transport due to self-interstitial defects and radiation induced segregation tendencies in dilute ferritic alloys, by computing the transport coefficients of each system based on ab initio calculations of…
The microscopic model of atomic diffusion is considered to describe the short-range order relaxation kinetics within the f.c.c.-Ni-Fe Permalloys. The model takes into account both the discrete and anisotropic characters of atomic jumps…
The model of transient enhanced diffusion of ion-implanted As is formulated and the finite-difference method for numerical solution of the system of equations obtained is developed. The nonuniform distribution of point defects near the…
An accurate prediction of atomic diffusion in Fe alloys is challenging due to thermal magnetic excitations and magnetic transitions. We propose an effcient approach to address these properties via Monte Carlo simulation, using ab-initio…
A combination of reaction-diffusion models with moving-boundary problems yields a system in which the diffusion (spreading and penetration) and reaction (transformation) evolve the system's state and geometry over time. These systems can be…
The diffusion of tungsten in {\alpha}-iron is important for the application of ferritic-iron alloys to thermal power plants. These data, over a wide temperature range across the Curie temperature, have been recently reported. We show that…
On the basis of local nonequilibrium approach, the one-dimensional model of the solute diffusion during rapid solidification of the binary alloy in the semi-infinite volume is considered. Within the scope of the model it is supposed that…
The thermal growth of silicon oxide films on Si in dry O2 is modelled as a dynamical system, assuming that it is basically a diffusion-reaction phenomenon. Relevant findings of the last decade are incorporated, as structure and composition…
Vacancy-mediated diffusion in multi-principal element alloys (MPEAs) remains poorly understood. Existing computational methods face challenges in connecting electronic structure to macroscopic transport coefficients due to the large number…
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…
Nanoscale diffusion at the interfaces in multilayers plays a vital role in controlling their physical properties for a variety of applications. In the present work depth-dependent interdiffusion in a Si/Fe/Si trilayer has been studied with…
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…
Controlling the contamination of silicon materials by iron, especially dissolved interstitial iron (Fe$_{\mathrm{i}}$), is a longstanding problem with recent developments and several open issues. Among these we have the question whether…
The diffusion-controlled growth and microstructural evolution at the interface of aluminide coatings and different substrates such as Ni-base superalloys and steel are reviewed. Quantitative diffusion analysis indicates that the diffusion…
Interstitial diffusion is a pivotal process that governs the phase stability and irradiation response of materials in non-equilibrium conditions. In this work, we study sluggish and chemically-biased interstitial diffusion in Fe-Ni…
Ab-initio calculations of charge transport properties in materials without adjustable parameters have provided microscopic insights into electron-phonon interactions which govern charge transport properties. Other transport properties such…
In this work we study the diffusion mechanisms in lithium disilicate melt using molecular dynamics simulation, which has an edge over other simulation methods because it can track down actual atomic rearrangements in materials once a…
Diffusion coefficients are key thermophysical properties for modeling mass transport in liquids, but experimental data are scarce, making reliable prediction methods indispensable. In the present work, we introduce a new method for…
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…
We have developed a microfluidic tool to measure the diffusion coefficient $D$ of solutes in an aqueous solution, by following the temporal relaxation of an initially steep concentration gradient in a microchannel. Our chip exploits…