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

2006 ◽  
Vol 249 ◽  
pp. 35-40 ◽  
Author(s):  
Andreas Öchsner ◽  
Michael Stasiek ◽  
José Grácio

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.

2006 ◽  
Vol 258-260 ◽  
pp. 360-365
Author(s):  
M. Stasiek ◽  
Andreas Öchsner

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 differ- ential equations is solved due to a one-dimensional finite difference scheme which accounts for concentration-dependent diffusion coefficients. Based on a model oxide distribution, the influence of the concentration-dependency is numerically investigated and compared with the solution for constant coefficients. In addition, the numerical approach allows for the consider- ation of general boundary conditions, specimen sizes and time-dependent material and process parameters.


1968 ◽  
Vol 8 (03) ◽  
pp. 293-303 ◽  
Author(s):  
H.S. Price ◽  
J.C. Cavendish ◽  
R.S. Varga

Abstract A numerical formulation of high order accuracy, based on variational methods, is proposed for the solution of multidimensional diffusion-convection-type equations. Accurate solutions are obtained without the difficulties that standard finite difference approximations present. In addition, tests show that accurate solutions of a one-dimensional problem can be obtained in the neighborhood of a sharp front without the need for a large number of calculations for the entire region of interest. Results using these variational methods are compared with several standard finite difference approximations and with a technique based on the method of characteristics. The variational methods are shown to yield higher accuracies in less computer time. Finally, it is indicated how one can use these attractive features of the variational methods for solving miscible displacement problems in two dimensions. Introduction The problem of finding suitable numerical approximations for equations describing the transport of heat or mass by diffusion and convection simultaneously has been of interest for some time. Equations of this type, which will be called diffusion-convection equations, arise in describing many diverse physical processes. Of particular interest here is the equation describing the process by which one miscible liquid displaces another liquid in a one-dimensional porous medium. The behavior of such a system is described by the following parabolic partial differential equation: (1) where the diffusivity is taken to be unity and c(x, t) represents a normalized concentration, i.e., c(x, t) satisfied 0 less than c(x, t) less than 1. Typical boundary conditions are given by ....................(2) Our interest in this apparently simple problem arises because accurate numerical approximations to this equation with the boundary conditions of Eq. 2 are as theoretically difficult to obtain as are accurate solutions for the general equations describing the behavior of two-dimensional miscible displacement. This is because the numerical solution for this simplified problem exhibits the two most important numerical difficulties associated with the more general problem: oscillations and undue numerical dispersion. Therefore, any solution technique that successfully solves Eq. 1, with boundary conditions of Eq. 2, would be excellent for calculating two-dimensional miscible displacement. Many authors have presented numerical methods for solving the simple diffusion-convection problem described by Eqs. 1 and 2. Peaceman and Rachford applied standard finite difference methods developed for transient heat flow problems. They observed approximate concentrations that oscillated about unity and attempted to eliminate these oscillations by "transfer of overshoot". SPEJ P. 293ˆ


2013 ◽  
Vol 62 (1) ◽  
Author(s):  
Rudi Heriansyah

There are many commercial software to perform numerical modeling based on finite element (FEM) and finite difference (FDM) methods. It is often a requirement to the designer, that the values of the individual nodes in the numerical model are known. Usually, these softwares provide two methods to achieve this; firstly, by clicking directly onto the nodes of interest and secondly, by saving or exporting the whole nodal values to an external file. The former way is appropriate for models with small number of nodes, but as the number of nodes increases, it is no longer an efficient or effective way. Through the latter method, all nodal values are obtained, however the values are one-dimensional, and in some cases, only certain nodal values are required for presentation. In this paper, an algorithm for automatic composition of nodal values obtained from the second method mentioned above. The composed nodal values will be in two-dimensional form as this is the format used for uniform shaped model (square or rectangular). Since numerical softwares usually have facilities to save the data in a spreadsheet format, the proposed algorithm is implemented in this environment by using spreadsheet script programming.


2014 ◽  
Vol 23 (06) ◽  
pp. 1460006 ◽  
Author(s):  
V. S. Olkhovsky

The formal mathematical analogy between time-dependent quantum equation for the nonrelativistic particles and time-dependent equation for the propagation of electromagnetic waves had been studied in [A. I. Akhiezer and V. B. Berestezki, Quantum Electrodynamics (FM, Moscow, 1959) [in Russian] and S. Schweber, An Introduction to Relativistic Quantum Field Theory, Chap. 5.3 (Row, Peterson & Co, Ill, 1961)]. Here, we deal with the time-dependent Schrödinger equation for nonrelativistic particles and with time-dependent Helmholtz equation for electromagnetic waves. Then, using this similarity, the tunneling and multiple internal reflections in one-dimensional (1D), two-dimensional (2D) and three-dimensional (3D) particle and photon tunneling are studied. Finally, some conclusions and future perspectives for further investigations are presented.


2010 ◽  
Vol 138 ◽  
pp. 117-126 ◽  
Author(s):  
Jesús Toribio ◽  
Viktor Kharin ◽  
Diego Vergara ◽  
Miguel Lorenzo

The present work is based on previous research on the one-dimensional (1D) analysis of the hydrogen diffusion process, and proposes a numerical approach of the same phenomenon in two-dimensional (2D) situations, e.g. notches. The weighted residual method was used to solve numerically the differential equations set out when the geometry was discretized through the application of the finite element method. Three-node triangular elements were used in the discretization, due to its simplicity, and a numerical algorithm was numerically implemented to obtain the hydrogen concentration distribution in the material at different time increments. The model is a powerful tool to analyze hydrogen embrittlement phenomena in structural materials.


2003 ◽  
Vol 125 (3) ◽  
pp. 523-527 ◽  
Author(s):  
James Caldwell ◽  
Svetislav Savovic´ ◽  
Yuen-Yick Kwan

The nodal integral and finite difference methods are useful in the solution of one-dimensional Stefan problems describing the melting process. However, very few explicit analytical solutions are available in the literature for such problems, particularly with time-dependent boundary conditions. Benchmark cases are presented involving two test examples with the aim of producing very high accuracy when validated against the exact solutions. Test example 1 (time-independent boundary conditions) is followed by the more difficult test example 2 (time-dependent boundary conditions). As a result, the temperature distribution, position of the moving boundary and the velocity are evaluated and the results are validated.


1988 ◽  
Vol 110 (2) ◽  
pp. 468-474 ◽  
Author(s):  
W. W. Yuen ◽  
E. E. Takara

Combined conductive–radiative heat transfer in a two-dimensional enclosure is considered. The numerical procedure is based on a combination of two previous techniques that have been demonstrated to be successful for a two-dimensional pure radiation problem and a one-dimensional combined conductive–radiative heat transfer problem, respectively. Both temperature profile and heat transfer distributions are generated efficiently and accurately. Numerical data are presented to serve as benchmark solutions for two-dimensional combined conductive–radiative heat transfer. The accuracy of two commonly used approximation procedures for multidimensional combined conductive–radiative heat transfer is assessed. The additive solution, which is effective in generating approximation to one-dimensional combined conductive–radiative heat transfer, appears to be an acceptable empirical approach in estimating heat transfer in the present two-dimensional problem. The diffusion approximation, on the other hand, is shown to be generally inaccurate. For all optical thicknesses and conduction-radiation parameters considered (including the optically thick limit), the diffusion approximation is shown to yield significant errors in both the temperature and heat flux predictions.


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