Diffusion rates of Cu adatoms on Cu(111) in the presence of an adisland nucleated at fcc or hcp sites

Abstract

The surface diffusion of Cu adatoms in the presence of an adisland at FCC or HCP sites on Cu(111) is studied using the EAM potential derived by Mishin et al. [Phys. Rev. B 63 224106 (2001)]. The diffusion rates along straight (with close-packed edges) steps with (100) and (111)-type microfacets (resp. step A and step B) are first investigated using the transition state theory in the harmonic approximation. It is found that the classical limit beyond which the diffusion rates follow

First-principles analysis of solute diffusion in dilute bcc Fe- X alloys

“…For the 3p elements an exponent of 0.507 and a Meyer-Neldel energy of 0.014 eV, as well as a reference frequency ν 0 of 0.01 THz, is found. These parameters differ strongly from what has been found for the 4d and 5d TM impurities [61], and appear to be closer to other analyses [100,101]. However, an alternate Meyer-Neldel analysis of the computed log(D 0 ) versus H mig,2 values does not yield a significant correlation because the D 0 are similar for all impurity elements considered.…”

Comparative study of compact hexagonal cluster self-diffusion on Cu(111) and Pt(111)

“…Kurpick et al [8] and Marinica et al [4] have calculated the prefactors of a number of hopping mechanisms for self-diffusion of Ir and Cu clusters, and found that for all hopping mechanisms the prefactors were of the same order of magnitude as in a single atom diffusion. There is no hint of the large prefactor values found in experiments.…”

“…The phonon density of states (SðnÞ) of the clusters are obtained in the constant volume and constant energy ensemble at T ¼ 100 K, calculated for clusters by Fourier transform of the velocity auto-correlation function [4,12]:…”

“…The more the growth is understood at an atomic level, the more the fabrication processes can be controlled in order to obtain a better quality of the device performances [3,4]. For instance, the rate at which particles diffuse determines the equilibrium shape of islands.…”

Transitions and Geometric Evolution of Cu309 Nanocluster during Slow Cooling Process

“…The embedded atomic method (EAM) model was employed to describe the interaction potential between Cu atoms. The original parameters of Cu EAM were derived from Mishin et al [29], which have been proved to successfully model Cu crystal and cluster [30][31][32]. The Verlet method was used to integrate the classical equation of motion with a time-step of 2.5 fs.…”