Related papers: Diffusion of hydrogen in crystalline silicon
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…
Spatiotemporal dynamics of electron-hole pairs locally excited in a silicon-on-insulator structure by indirect interband absorption are studied by measuring differential transmission caused by free-carrier absorption of a probe pulse tuned…
Diffusion, transport of mass in response to concentration and thermal energy gradient, is an important transport property, vital in material science and life science. In the present work classical molecular dynamics study of diffusion of…
[ This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. This article appeared in The Journal of Chemical Physics, 157, 024504 (2022) and may be found at:…
Diffusion rates are calculated on the basis of van Hove's formula for the dynamical structure factor (DSF) related to particle scattering at mobile adsorbates. The formula is evaluated quantum mechanically using eigenfunctions obtained from…
The diffusivity of tagged particles is demonstrated to be very heterogeneous on time scales comparable to or shorter than the $\alpha$ relaxation time $\tau_{\alpha}$ ($\cong$ the stress relaxation time) in a highly supercooled liquid via…
We give arguments that in the 1+1 dimensional abelian Higgs model the classical approximation can be good for the leading high temperature behavior of real time processes. The Chern-Simons diffusion rate (`sphaleron rate') is studied…
We investigated the effect of dissolved hydrogen on the microstructure evolution of nanocrystalline silicon. Through molecular dynamics simulations we characterize the local and overall structural features of several hydrogenated samples by…
We report the prediction of temperature-dependent diffusion coefficients of interstitial hydrogen, deuterium, and tritium atoms in $\alpha$-Ti using transition state theory. The microscopic parameters in the pre-factor and activation energy…
Diffusion in coulomb crystals can be important for the structure of neutron star crusts. We determine diffusion constants $D$ from molecular dynamics simulations. We find that $D$ for coulomb crystals with relatively soft-core $1/r$…
We compute the heavy quark momentum diffusion coefficient using effective kinetic theory for a system going through bottom-up isotropization until approximate hydrodynamization. We find that when comparing the nonthermal diffusion…
The drag and diffusion coefficients of a hot hadronic medium have been evaluated by using hidden charm mesons as probes. The matrix elements for the evaluation of these coefficients are calculated using an effective theory as well as from…
The diffusivity of tagged particles is demonstrated to be heterogeneous on time scales comparable to or less than the structural relaxation time %taking place at the interparticle distance in a highly supercooled liquid via 3D molecular…
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…
We study the interface dynamics of a binary particle mixture in a rotating cylinder numerically. By considering only the particle motion in axial direction, it is shown that the initial dynamics can be well described by a one-dimensional…
The model of hydrogen migration and of the reactions of hydrogen atoms with electrically active impurity, developed earlier, has been applied to simulate hydrogen diffusion and passivation process during plasma deuteration of silicon…
The theoretical analysis of the process of diffusion of interstitial oxygen atoms and hydrogen molecules in silicon and germanium crystals has been performed. The calculated values of the activation energy and pre-exponential factor for an…
In this article we investigate through molecular dynamics simulations the diffusion behavior of the TIP4P/2005 water when confined in pristine and deformed carbon nanotubes (armchair and zigzag). To analyze different diffusive mechanisms,…
Understanding hydrogen diffusion is critical for improving the reliability and performance of oxide thin-film transistors (TFTs), where hydrogen plays a key role in carrier modulation and bias instability. In this work, we investigate…
We present the results of a large scale molecular dynamics computer simulation in which we investigated the static and dynamic properties of a silica melt in the temperature range in which the viscosity of the system changes from O(10^-2)…