Ab-Initio Simulation Laboratory

Citation:

Shiang, K. D., Wei C. M., & Tsong T. T. (1994).  A MOLECULAR-DYNAMICS STUDY OF SELF-DIFFUSION ON METAL-SURFACES. Surface Science. 301, 136-150., Jan, Number 1-3

Abstract:

We propose in this paper a theoretical model to investigate surface self-diffusion of single adatoms on the face-centered-cubic metals. Calculations are performed on the channeled (110), densely packed (111) and loosely packed (001) surfaces of iridium at temperature T = 800 K. Three realistic model potentials, Embedded Atom method, Sutton-Chen and Rosato-Guillope-Legrand potentials, are applied to describe the interatomic interaction of the adatom/substrate systems. These potentials all involve a few empirical fittings of bulk properties of solid which incorporate with many-body effects. With these potentials, conventional molecular dynamics (MD) is employed to obtain trajectories of the atoms. On the (111) plane, via the Einstein relation, the estimated random walk exponential prefactors and activation energies do exhibit Arrhenius behavior, which are in reasonably good agreement with the experimental results. On the (001) and (110) faces, a number of theoretical evidences for atomic diffusion by exchange mechanism of the adatom with a surface atom are presented, which are again in fairly good agreement with the experiments. In addition, an examination of the exchange diffusion characteristics on several systems (Cu, Rh and Pt) is also presented.

Notes:

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