Mechanisms of atomic diffusion on the flat, stepped, and faceted surfaces of Al(110)

Yogesh Tiwary, Kristen Ann Fichthorn

Research output: Contribution to journalArticle

20 Citations (Scopus)

Abstract

Using first-principles calculations based on density-functional theory, we elucidate mechanisms and energy barriers for atomic diffusion on Al(110), Al(100), and Al(111), up and down (100) and (111) steps on Al(110), and between the (100), (111), and (110) facets of Al. We find that the energetically preferred mechanism for adatom diffusion on Al(110) is a diagonal exchange between the adatom and the substrate, which leads to isotropic diffusion on this anisotropic surface. Similarly, diagonal exchange involving three atoms is the preferred mechanism for atoms to ascend and descend the (100) and (111) steps. The descent of atoms over the (100) steps is hindered by diffusion to the step edge while for the (111) steps, it is hindered by diffusion over the edge. Energy barriers to ascend from (110) to (100) or (111) facets depend on facet height. Neighboring adatoms can significantly influence diffusion-energy barriers and simple approaches cannot predict this complex behavior. The energy barriers for dimers to climb from the (110) to the (100) and (111) facets are lower than those for isolated adatoms.

Original languageEnglish (US)
Article number195421
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume81
Issue number19
DOIs
StatePublished - May 14 2010

Fingerprint

flat surfaces
Adatoms
Energy barriers
adatoms
Atoms
atoms
energy
descent
Dimers
Density functional theory
Ion exchange
dimers
density functional theory
Substrates

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Cite this

@article{721d003d25b64408b3d6098fadb861c5,
title = "Mechanisms of atomic diffusion on the flat, stepped, and faceted surfaces of Al(110)",
abstract = "Using first-principles calculations based on density-functional theory, we elucidate mechanisms and energy barriers for atomic diffusion on Al(110), Al(100), and Al(111), up and down (100) and (111) steps on Al(110), and between the (100), (111), and (110) facets of Al. We find that the energetically preferred mechanism for adatom diffusion on Al(110) is a diagonal exchange between the adatom and the substrate, which leads to isotropic diffusion on this anisotropic surface. Similarly, diagonal exchange involving three atoms is the preferred mechanism for atoms to ascend and descend the (100) and (111) steps. The descent of atoms over the (100) steps is hindered by diffusion to the step edge while for the (111) steps, it is hindered by diffusion over the edge. Energy barriers to ascend from (110) to (100) or (111) facets depend on facet height. Neighboring adatoms can significantly influence diffusion-energy barriers and simple approaches cannot predict this complex behavior. The energy barriers for dimers to climb from the (110) to the (100) and (111) facets are lower than those for isolated adatoms.",
author = "Yogesh Tiwary and Fichthorn, {Kristen Ann}",
year = "2010",
month = "5",
day = "14",
doi = "10.1103/PhysRevB.81.195421",
language = "English (US)",
volume = "81",
journal = "Physical Review B-Condensed Matter",
issn = "1098-0121",
publisher = "American Physical Society",
number = "19",

}

Mechanisms of atomic diffusion on the flat, stepped, and faceted surfaces of Al(110). / Tiwary, Yogesh; Fichthorn, Kristen Ann.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 81, No. 19, 195421, 14.05.2010.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Mechanisms of atomic diffusion on the flat, stepped, and faceted surfaces of Al(110)

AU - Tiwary, Yogesh

AU - Fichthorn, Kristen Ann

PY - 2010/5/14

Y1 - 2010/5/14

N2 - Using first-principles calculations based on density-functional theory, we elucidate mechanisms and energy barriers for atomic diffusion on Al(110), Al(100), and Al(111), up and down (100) and (111) steps on Al(110), and between the (100), (111), and (110) facets of Al. We find that the energetically preferred mechanism for adatom diffusion on Al(110) is a diagonal exchange between the adatom and the substrate, which leads to isotropic diffusion on this anisotropic surface. Similarly, diagonal exchange involving three atoms is the preferred mechanism for atoms to ascend and descend the (100) and (111) steps. The descent of atoms over the (100) steps is hindered by diffusion to the step edge while for the (111) steps, it is hindered by diffusion over the edge. Energy barriers to ascend from (110) to (100) or (111) facets depend on facet height. Neighboring adatoms can significantly influence diffusion-energy barriers and simple approaches cannot predict this complex behavior. The energy barriers for dimers to climb from the (110) to the (100) and (111) facets are lower than those for isolated adatoms.

AB - Using first-principles calculations based on density-functional theory, we elucidate mechanisms and energy barriers for atomic diffusion on Al(110), Al(100), and Al(111), up and down (100) and (111) steps on Al(110), and between the (100), (111), and (110) facets of Al. We find that the energetically preferred mechanism for adatom diffusion on Al(110) is a diagonal exchange between the adatom and the substrate, which leads to isotropic diffusion on this anisotropic surface. Similarly, diagonal exchange involving three atoms is the preferred mechanism for atoms to ascend and descend the (100) and (111) steps. The descent of atoms over the (100) steps is hindered by diffusion to the step edge while for the (111) steps, it is hindered by diffusion over the edge. Energy barriers to ascend from (110) to (100) or (111) facets depend on facet height. Neighboring adatoms can significantly influence diffusion-energy barriers and simple approaches cannot predict this complex behavior. The energy barriers for dimers to climb from the (110) to the (100) and (111) facets are lower than those for isolated adatoms.

UR - http://www.scopus.com/inward/record.url?scp=77955707912&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=77955707912&partnerID=8YFLogxK

U2 - 10.1103/PhysRevB.81.195421

DO - 10.1103/PhysRevB.81.195421

M3 - Article

VL - 81

JO - Physical Review B-Condensed Matter

JF - Physical Review B-Condensed Matter

SN - 1098-0121

IS - 19

M1 - 195421

ER -