Submonolayer Ag films on Fe(100): A first-principles analysis of energetics controlling adlayer thermodynamics and kinetics

Li, Wei; Huang, Li; Evans, James W.; Han, Yong

doi:10.1103/PhysRevB.93.155416

Submonolayer Ag films on Fe(100): A first-principles analysis of energetics controlling adlayer thermodynamics and kinetics

Journal Article · Mon Apr 11 00:00:00 EDT 2016 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.93.155416· OSTI ID:1337667

Li, Wei ^[1]; Huang, Li ^[1]; Evans, James W. ^[2]; Han, Yong ^[2]

South Univ. of Science and Technology of China, Guangdong (People's Republic of China)
Iowa State Univ., Ames, IA (United States)

Epitaxial growth of Ag on Fe(100) and postdeposition relaxation have been studied in several experiments. We provide a first-principles density functional theory analysis of key adatom interaction energies and diffusion barriers controlling growth and relaxation kinetics for the submonolayer regime, as these have not been assessed previously. A cluster expansion approach is used to obtain an extensive set of conventional lateral interactions between adatoms on fourfold hollow adsorption sites. We find robust oscillatory decay of pair interactions with increasing separation, and of trio interactions with increasing perimeter length. First- and second-nearest-neighbor pair interactions, as well as compact linear and bent trio interactions, dominate. The adatom terrace diffusion barrier is estimated to be E_d ≈ 0.39 eV. We also provide a limited analysis of unconventional interactions for which one adatom is at the bridge-site transition state for hopping and one or more others are at fourfold hollow sites. Furthermore, energy barriers for diffusion along island edges can be determined with the aid of both conventional and unconventional interactions.

View Accepted Manuscript (DOE)

Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); Ames Laboratory (AMES), Ames, IA (United States)

Sponsoring Organization:: DOE Office of Science; USDOE

Grant/Contract Number:: AC02-07CH11358

OSTI ID:: 1337667

Alternate ID(s):: OSTI ID: 1246756

Report Number(s):: IS-J--8998

Journal Information:: Physical Review B, Journal Name: Physical Review B Journal Issue: 15 Vol. 93; ISSN 2469-9950; ISSN PRBMDO

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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