Related papers: Diffusion of hydrogen in crystalline silicon
The adsorption and diffusion of hydrogen atoms on Cu(001) are studied using first-principles calculations. By taking into account the contribution of zero-point energy (ZPE), the originally identical barriers are shown to be different for H…
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…
The sample dependence of various properties of hydrogenated amorphous silicon ($a$-Si:H) have been studied with 216 silicon atoms and 24 hydrogen atoms using the density functional based tight binding molecular dynamics simulations. The…
Using a quantum-mechanical close-coupling method, we calculate cross sections for fine structure excitation and relaxation of Si and S atoms in collisions with atomic hydrogen. Rate coefficients are calculated over a range of temperatures…
First-principles atomistic molecular dynamics simulation in the micro-canonical and canonical ensembles has been used to study the diffusion of interstitial hydrogen in $\alpha$-iron. Hydrogen to Iron ratios between $\theta=1/16 and 1/2…
Optical properties of compressed fluid hydrogen in the region where dissociation and metallization is observed are computed by ab-initio methods and compared to recent experimental results. We confirm that above 3000 K both processes are…
A new analysis of elastic properties of dense hard sphere (HS) fluids is presented, based on the expressions derived by Miller [J. Chem. Phys. {\bf 50}, 2733 (1969)]. Important consequences for HS fluids in terms of sound waves propagation,…
Ceria has been extensively studied since it has many applications in diverse research fields. However, the mechanism of the hydrogen dynamics, especially the diffusion kinetics on a microscopic level is still unclear as the experimental…
Context. The diffusion of volatile species on amorphous solid water ice affects the chemistry on dust grains in the interstellar medium as well as the trapping of gases enriching planetary atmospheres or present in cometary material. Aims.…
Amorphous hydrogenated silicon (a-Si:H) is an important material for surface defect passivation of photovoltaic silicon (Si) wafers in order to reduce their recombination losses. The material is however unstable with regards to hydrogen (H)…
We demonstrate the feasibility of using optical transmission to determine concentration-dependent hydrogen diffusion coefficients and activation energies of thin metallic glass films over a wide range of temperatures and concentrations. The…
Molecular hydrogen is a fascinating candidate for quantum fluid showing bosonic and fermionic superfluidity. We have studied diffusion dynamics of thin films of H$_2$, HD and D$_2$ adsorbed on a glass substrate by measurements of…
The dynamics of binary colloidal mixture subjected to an external potential barrier is investigated using molecular dynamics simulations. The depletion interactions between the potential barrier and larger components of the mixture alters…
The temperature dependence of dark conductivity at low temperatures (300-15 K) was studied on a wide microstructural range of well-characterized highly crystallized single phase undoped microcrystalline silicon samples. Our study reveals…
The hydrodynamic equations for a crystals with interstitials, taking into account the dissipative processes of the viscosity, heat conduction and the interstitial diffusion are derived. To achieve that we use the phenomenological approach…
Computational models are used here for simulating diffusion-controlled redistribution of hydrogen that is picked up by zirconium-base nuclear fuel cladding during light water reactor operation. Axial localization of hydrogen, leading to…
The self-diffusion constant D is expressed in terms of transitions among the local minima of the potential (inherent structure, IS) and their correlations. The formulae are evaluated and tested against simulation in the supercooled,…
Particle diffusion in rotating drums is studied via computer simulations using a full 3-D model which does not involve any arbitrary input parameters. The diffusion coefficient for single-component systems agree qualitatively with previous…
We review some exact results for the motion of a tagged particle in simple models. Then, we study the density dependence of the self diffusion coefficient, $D_N(\rho)$, in lattice systems with simple symmetric exclusion in which the…
While the diffusion of hydrogen on silicon surfaces has been relatively well characterised both experimentally and theoretically, the diffusion around corners between surfaces, as will be found on nanowires and nanostructures, has not been…