Surface diffusion coefficients by thermodynamic integration: Cu on Cu(100)

Details Surface diffusion coefficients by thermodynamic integration: Cu on Cu(100) Surface diffusion coefficients by thermodynamic integration: Cu on Cu(100)

1998-03-25

arxiv.org/abs/cond-mat/9803307v1

Physics

Condensed Matter

Materials Science

4 pages (revtex), two figures (postscript)

Scientific paper

10.1103/PhysRevB.58.12667

The rate of diffusion of a Cu adatom on the Cu(100) surface is calculated using thermodynamic integration within the transition state theory. The results are found to be in excellent agreement with the essentially exact values from molecular-dynamics simulations. The activation energy and related entropy are shown to be effectively independent of temperature, thus establishing the validity of the Arrhenius law over a wide range of temperatures. Our study demonstrates the equivalence of diffusion rates calculated using thermodynamic integration within the transition state theory and direct molecular-dynamics simulations.

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