EAM study of surface self-diffusion of single adatoms of fcc metals Ni, Cu, Al, Ag, Au, Pd, and Pt

Effects of surface structure and of embedded-atom pair functionals on adatom diffusion on fcc metallic surfaces

“…This is clearly borne out in the Arrhenius plots ( Figure 5) for the diffusion on (110) and Graham (1980) or reanalyzed by Liu, Cohen, Adams, and Voter (1991); however, Bonzel (1983) suggests that because of the large preexponential factor attained from the mass transfer experiments, these…”

“…If the assumptions made by Tung and Graham (1980) are reasonable, all models are in good agreement with experiment for diffusion on the (100) surface, but agreement is poor for the Ni(1l) surface. Recent lattice statics calculations (Liu, Cohen, Adams, and Voter 1991) using the VC and another set (Adams, Foiles, and Wolfer 1989) exchange (Bassett and Webber 1978;Halicioglu and Pound 1979) is included in Section 3.3.3.…”

“…The latter studies have discussed that the atomic relaxations in Al have a small effect on the adatom diffusion barrier height. Liu, Cohen, Adams and Voter (1991) found that typically two to six moving atom layers resulted in activation energy convergence to less than 0.01 eV.…”

“…Recently, Liu, Cohen, Adams, and Voter (1991), in connection with their calculations of surface diffusion based on EAM models, have expressed some concern about fitting an Arrhenius form to a few FIM data points and the resulting large errors in estimates of Do. Both our estimates, as well as their estimates, are about 10-3 cm 2 /s compared to the value of 10-9 cm 2 /s reported by Tung and Graham.…”

“…Additionally, there is evidence from the recent firstprinciples total-energy calculations that this complex mechanism for diffusion can be invoked for surface self-diffusion on the (100) surface (Kellog and Feibelman 1990). Liu, Cohen, Adams, and Voter (1991) calculate Arrhenius parameters for this atom exchange mechanism for diffusion across the channels on the Ni(1 10) surface, which are in reasonable agreement with the reanalyzed Tung and Graham (1980) Recently, Hansen, Stoltze, Jacobsen, and Norskov (1991) examined diffusion on the (100) and (110) surfaces of copper via adatom-exchange and found that the energies calculated from the effective medium theory predict the adatom exchange mechanism as the energetically most favorable mechanism for diffusion on these surfaces. Furthermore, they found that a simple hopping mechanism is energetically favored for self-diffusion on (111) surface and in the [001] direction on the (110) surface.…”