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Mobility and diffusivity in a generalized Frenkel-Kontorova model

Oleg M. Braun·Thierry~Dauxois·Maxim V. Paliy·Michel Peyrard
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Abstract

Molecular dynamics simulations are used to investigate the atomic mobility and diffusivity of a generalized Frenkel-Kontorova model which takes into account anharmonic (exponential) interaction of atoms subjected to a three-dimensional substrate potential periodic in two dimensions and nonconvex (Morse) in the third dimension. The numerical results are explained by a phenomenological theory which treats a system of strongly interacting atoms as a system of weakly interacting quasiparticles (kinks). Model parameters are chosen close to those for {\bf K}-{\bf W}(112) adsorption system.

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Oleg M. Braun, Thierry~Dauxois, Maxim V. Paliy, Michel Peyrard. 1996-04-12. Mobility and diffusivity in a generalized Frenkel-Kontorova model. https://doi.org/10.1103/physrevb.54.321

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