ANISOTROPY DIFFUSION DYNAMICS BEHAVIORS ON Pd(110) SURFACES: A MOLECULAR DYNAMICS STUDY

Abstract

Using modified analytic embedded atom method and molecular dynamics (MDs) simulation, the self-diffusion dynamics behaviors of Pd adatom on perfect Pd (110) and reconstruction Pd (110)-(1 × 2) surfaces have been studied. Our simulations show the diffusion of Pd adatom is 1D motion along the [Formula: see text] direction of the channel on Pd (110)-(1 × 2) surface between 650 and 900 K. On perfect Pd (110) surface, the adatom diffuses along the [Formula: see text] direction of the channel in the low temperature range from 450 to 550 K by the simple hopping mechanism, and the diffusion is 2D between 600 and 800 K, the diffusion across the [Formula: see text] direction of the channel wall is by the exchange mechanism with an atom of channel wall. The diffusion dynamics behaviors have been derived from the Arrhenius law. On perfect Pd (110) surface, the diffusion dynamics behaviors along the [Formula: see text] direction of the channel may be divided into two parts in different temperature ranges. Our results show that the diffusion mobility D of Pd adatom along the [Formula: see text] direction on perfect Pd (110) surface is quicker than that on Pd (110)-(1 × 2) surface.