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

Fusheng Liu (), Yufei Wang, Wangyu Hu, Teng Wang, Yanhong Ding, Shiwen He and Yifeng Chen ()
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Fusheng Liu: College of Metallurgical Engineering, Hunan University of Technology, Zhuzhou 412007, P. R. China
Yufei Wang: College of Metallurgical Engineering, Hunan University of Technology, Zhuzhou 412007, P. R. China
Wangyu Hu: Department of Applied Physics, Hunan University, Changsha 410082, P. R. China
Teng Wang: College of Metallurgical Engineering, Hunan University of Technology, Zhuzhou 412007, P. R. China
Yanhong Ding: College of Metallurgical Engineering, Hunan University of Technology, Zhuzhou 412007, P. R. China
Shiwen He: College of Metallurgical Engineering, Hunan University of Technology, Zhuzhou 412007, P. R. China
Yifeng Chen: College of Metallurgical Engineering, Hunan University of Technology, Zhuzhou 412007, P. R. China

Surface Review and Letters (SRL), 2015, vol. 22, issue 01, 1-7

Abstract: Using modified analytic embedded atom method and molecular dynamics (MDs) simulation, the self-diffusion dynamics behaviors ofPdadatom on perfectPd(110)and reconstructionPd(110)-(1 × 2) surfaces have been studied. Our simulations show the diffusion ofPdadatom is 1D motion along the$[\bar{1}10]$direction of the channel onPd(110)-(1 × 2) surface between 650 and 900 K. On perfectPd(110)surface, the adatom diffuses along the$[\bar{1}10]$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$[1\bar{1}0]direction of the channel wall is by the exchange mechanism with an atom of channel wall. The diffusion dynamics behaviors have been derived from the Arrhenius law. On perfectPd(110)surface, the diffusion dynamics behaviors along the$[\bar{1}10]$direction of the channel may be divided into two parts in different temperature ranges. Our results show that the diffusion mobilityDofPdadatom along the$[\bar{1}10]$direction on perfectPd(110)surface is quicker than that onPd(110)-(1 × 2) surface.

Keywords: Surfaces diffusion; molecular dynamics; nucleation; growth; palladium (search for similar items in EconPapers)
Date: 2015
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DOI: 10.1142/S0218625X15500134

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