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Numerical simulation of surface diffusion on a rigid substrate

✍ Scribed by S.M. Paik; S. Das Sarma

Publisher
Elsevier Science
Year
1987
Tongue
English
Weight
507 KB
Volume
135
Category
Article
ISSN
0009-2614

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✦ Synopsis

Surface diffusion coefficients are calculated by numerical molecular dynamics simulation for a wide range of temperature and surface coverage. It is found that the temperature dependence of surface diffusion may exhibit a non-Arrhenius behavior because of surface pre-melting effects and that the coverage dependence of the diffusion coefficient can be expressed by D= DO( l/C) x exp[ -C/( CO-C)], where the constant CO does not depend on temperature. A discussion is given in light of the available experimental data.

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The two-variable reaction diffusion equations on the spherical domain is considered and simulated, using the semiimplicit Euler finite difference method. It is shown that the method keeps the kinetics from overshooting the stable branches when a large time step is used in the simulation.