Self-diffusion on Pd([formula omitted]) by molecular dynamics simulation

• Published in: Computational materials science Vol. 24; no. 1-2; pp. 117 - 121
• Main Author: Papanicolaou, N.I.
• Format: Journal Article Conference Proceeding
• Language: English
• Published: Amsterdam Elsevier B.V 01.05.2002; Elsevier Science
• Subjects: Adatoms; Condensed matter: structure, mechanical and thermal properties; Diffusion in solids; Diffusion; interface formation; Exact sciences and technology; Molecular-dynamics simulation; Palladium; Physics; Self-diffusion in metals, semimetals, and alloys; Solid surfaces and solid-solid interfaces; Surface diffusion; Surfaces and interfaces; thin films and whiskers (structure and nonelectronic properties); Thermal relaxation; Transport properties of condensed matter (nonelectronic); Vibrations; Vibrations; Molecular-dynamics simulation; Adatoms; Palladium; Surface diffusion; Thermal relaxation; Many body theory; Tunnel effect; Molecular dynamics method; Theoretical study; STM; Interatomic potential; Transition elements; Arrhenius equation; Semiempirical method; Diffusion coefficient; Self-diffusion
• ISSN: 0927-0256; 1879-0801
• DOI: 10.1016/S0927-0256(02)00173-8

We have studied the self-diffusion of single adatoms on Pd(111) surfaces using molecular-dynamics simulations along with a semi-empirical many-body interatomic potential for Pd, obtained within the second-moment approximation to the tight-binding model. The diffusion coefficient of Pd adatoms was computed, and was found to present Arrhenius behavior. The migration energy and pre-exponential factor were determined from the Arrhenius diagram and compared with recent scanning tunneling investigations of Pd/Pd(111) system. We conclude that our computed results are in better agreement with the experimental data, than those of previous computational works. The temperature dependence of the mean-square displacements and the relaxation of both surface atoms and adatoms in the normal to the surface direction were also obtained.