Multiscale modeling of oxygen diffusion through the oxide during silicon oxidation
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This thesis deals with a laboratory study of heterogeneous reactions involving bromine and chlorine containing reservoir species on alkali salt substrates which are relevant to the marine boundary layer, and on ice substrates which are relevant to the lowe ...
Although a rigorous definition of growth-limiting substrate relies on a kinetic anal., a simple stoichiometric anal. based on the calcn. of the conversion is more applicable. Anal. of single and dual limitations is based on a simulated example for a substr ...
First-principles total energy calculations are carried out to investigate the relative energetics of several neutral oxygen species in alpha-quartz and amorphous SiO2. We considered both atomic and molecular oxygen, as interstitial and network species. The ...
An atomic-scale description is provided for the long-range oxygen migration through the disordered SiO2 oxide during silicon oxidation. First-principles calculations, classical molecular dynamics, and Monte Carlo simulations are used in sequence to span th ...
Using a density functional approach, we determine the relative stability of various oxygen species in alpha -quartz. We considered interstitial species in the form of atomic and molecular oxygen, as well as network species, such as peroxyl and ozonyl link- ...
Oxygen diffusion is treated in a dense electronically conducting cobaltate pellet blocked ionically on one surface, electronically on the other, and sealed on its cylindrical periphery. A procedure is developed for extracting the chemical diffusion and sur ...
The oxidn. of CO on silica-supported hematite (Fe2O3) was studied by the step-response method in a tubular fixed-bed reactor at temps. 270-350 Deg. The oxidn. process appeared to proceed in two stages. First, oxygen atoms adsorbed on the surface of hematit ...
We present a new method to determine surface diffusion constants using specular reflected thermal helium scattering. The specular reflected helium intensity is recorded in real time as a function of surface coverage of the adsorbate and surface temperature ...
The reduction of N2O to N2 on iron oxide under transient conditions was studied in the temperature range of 270–340°C. Six different models were used to simulate the experimental data. The conventional second-order reaction between gas phase N2O and surfac ...
A transport equation is derived which describes the behavior of the nanostructured metal oxide films in a photoelectrochem. cell. A detailed anal. of the charge compensation mechanism necessarily leads to a transport equation with characteristics similar t ...