Ad- and Desorption of Oxygen at Metal-Oxide Interfaces: Numerical Approach for Non-Homogeneous Oxide Distribution

Andreas Öchsner; Michael Stasiek; José Grácio

doi:10.4028/www.scientific.net/DDF.249.35

Paper Titles

Einstein's Theory of Brownian Motion
p.7

Sum-Rule Relations among Phenomenological Coefficients: Application to Segregation and Chemical Diffusion in Multicomponent Alloys and Mixed Ceramic Oxides
p.17

Calculation of Phenomenological Coefficients by Monte Carlo Computer Simulation Methods
p.27

Ad- and Desorption of Oxygen at Metal-Oxide Interfaces: Numerical Approach for Non-Homogeneous Oxide Distribution
p.35

Simulation of the Diffusion Features of Point Defects in bcc Metals
p.41

Atomistic Simulation of Pipe Diffusion in AlCu Alloys
p.47

Calculation of Atom Configuration and Characteristic of Vacancy in bcc Lattice of α-Fe
p.55

Some Thoughts and/or Questions about Activation Energy and Pre-Exponential Factor
p.61

HomeDefect and Diffusion ForumDefect and Diffusion Forum Vol. 249Ad- and Desorption of Oxygen at Metal-Oxide...

Ad- and Desorption of Oxygen at Metal-Oxide Interfaces: Numerical Approach for Non-Homogeneous Oxide Distribution

Abstract:

A numerical approach for the segregation of atomic oxygen at Ag/MgO interfaces is presented. A general segregation kinetics is considered and the coupled system of partial differential equations is solved due to a one-dimensional finite difference scheme. Based on a model oxide distribution, the influence of the oxide distribution is numerically investigated and compared with the solution for equidistant arrangements. The numerical approach allows for the consideration of general boundary conditions, specimen sizes and time-dependent material and process parameters. Furthermore, a numerical procedure to convert two-dimensional microstructures into representative one-dimensional distributions is described.

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Periodical:

Defect and Diffusion Forum (Volume 249)

Pages:

35-40

DOI:

https://doi.org/10.4028/www.scientific.net/DDF.249.35

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Online since:

January 2006

Authors:

Andreas Öchsner, Michael Stasiek, José Grácio

Keywords:

Fick's Law, Finite Difference Method (FDM), Mathematical Modeling, Metal-Oxide Interfaces, Numerical Modeling, Segregation

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References

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[7] D.A. Anderson, J.C. Tannehill and R.H. Pletcher: Computational Fluid Mechanics and Heat Transfer (Taylor & Francis, USA 1984) Discussion B. Bokstein: Your final result has to depend on diffusion coefficient? At which moment it was used? A. Öchsner: Diffusion coefficient D0 is included it the numerical solution of Fick`s second law. See update of oxygen mole fraction ψ0 (numerical value is given in the paper) J. Bernardini: It has been shown that at the beginning of the internal oxidation process the particles are not stoichiometric. Can you take this into account? A. Öchsner: This can be taken into account if we are able to include it in the right hand side of the partial differential equation. Prof. G. Gottstein, Prof. B. Bokstein.

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