Multiscale modeling of island nucleation and growth during cu(100) homoepitaxy

M. Basham, F. Montalenti, P.A. Mulheran

Research output: Contribution to journalArticle

10 Citations (Scopus)

Abstract

The long-time scale dynamics of small Cu/Cu(100) islands are studied. Atomistic simulations using embedded atom method (EAM) potentials and the dimer method saddle point searches provide pathways and their temperature-dependent rates to lattice-based kinetic Monte Carlo (KMC) simulations. The KMC utilizes translational symmetry to identify previously visited sites and re-use the atomistic rates. As a result very long time scales are accessible to the simulation which reveals the dissociation as well as the diffusion mechanisms of the small islands in an unbiased manner. Our results for island diffusion reproduce well the activation energies calculated in previous work, and provide in addition the associated frequency prefactors. The island dissociation pathways are rationalized in terms of previously anticipated mechanisms. We also utilize our results in mean field rate equations to predict "kinetic phase diagrams" for the critical island size as a function of temperature and vapor deposition rate during Cu(100) homoepitaxy. We predict that the higher critical island sizes (i>2) should be observable at higher temperatures (above ~500 K) at experimentally accessible deposition rates.
LanguageEnglish
Pages045422
JournalPhysical Review B
Volume73
Issue number4
DOIs
Publication statusPublished - 2006

Fingerprint

Nucleation
nucleation
Deposition rates
Kinetics
Vapor deposition
Dimers
Temperature
Phase diagrams
kinetics
Activation energy
dissociation
Atoms
embedded atom method
simulation
reuse
saddle points
dimers
phase diagrams
vapor deposition
activation energy

Keywords

  • submonolayer epitaxial-growth
  • metal 100 surfaces
  • thin-film growth
  • cluster diffusion
  • size distributions
  • capture zones
  • dynamics
  • kinetics
  • dissociation
  • simulation
  • copper
  • nucleation
  • discontinuous metallic thin films
  • metallic epitaxial layers
  • vapour phase epitaxial growth
  • Monte Carlo methods
  • diffusion
  • phase diagrams

Cite this

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title = "Multiscale modeling of island nucleation and growth during cu(100) homoepitaxy",
abstract = "The long-time scale dynamics of small Cu/Cu(100) islands are studied. Atomistic simulations using embedded atom method (EAM) potentials and the dimer method saddle point searches provide pathways and their temperature-dependent rates to lattice-based kinetic Monte Carlo (KMC) simulations. The KMC utilizes translational symmetry to identify previously visited sites and re-use the atomistic rates. As a result very long time scales are accessible to the simulation which reveals the dissociation as well as the diffusion mechanisms of the small islands in an unbiased manner. Our results for island diffusion reproduce well the activation energies calculated in previous work, and provide in addition the associated frequency prefactors. The island dissociation pathways are rationalized in terms of previously anticipated mechanisms. We also utilize our results in mean field rate equations to predict {"}kinetic phase diagrams{"} for the critical island size as a function of temperature and vapor deposition rate during Cu(100) homoepitaxy. We predict that the higher critical island sizes (i>2) should be observable at higher temperatures (above ~500 K) at experimentally accessible deposition rates.",
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author = "M. Basham and F. Montalenti and P.A. Mulheran",
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journal = "Physical Review B: Condensed Matter and Materials Physics",
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Multiscale modeling of island nucleation and growth during cu(100) homoepitaxy. / Basham, M.; Montalenti, F.; Mulheran, P.A.

In: Physical Review B, Vol. 73, No. 4, 2006, p. 045422.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Multiscale modeling of island nucleation and growth during cu(100) homoepitaxy

AU - Basham, M.

AU - Montalenti, F.

AU - Mulheran, P.A.

PY - 2006

Y1 - 2006

N2 - The long-time scale dynamics of small Cu/Cu(100) islands are studied. Atomistic simulations using embedded atom method (EAM) potentials and the dimer method saddle point searches provide pathways and their temperature-dependent rates to lattice-based kinetic Monte Carlo (KMC) simulations. The KMC utilizes translational symmetry to identify previously visited sites and re-use the atomistic rates. As a result very long time scales are accessible to the simulation which reveals the dissociation as well as the diffusion mechanisms of the small islands in an unbiased manner. Our results for island diffusion reproduce well the activation energies calculated in previous work, and provide in addition the associated frequency prefactors. The island dissociation pathways are rationalized in terms of previously anticipated mechanisms. We also utilize our results in mean field rate equations to predict "kinetic phase diagrams" for the critical island size as a function of temperature and vapor deposition rate during Cu(100) homoepitaxy. We predict that the higher critical island sizes (i>2) should be observable at higher temperatures (above ~500 K) at experimentally accessible deposition rates.

AB - The long-time scale dynamics of small Cu/Cu(100) islands are studied. Atomistic simulations using embedded atom method (EAM) potentials and the dimer method saddle point searches provide pathways and their temperature-dependent rates to lattice-based kinetic Monte Carlo (KMC) simulations. The KMC utilizes translational symmetry to identify previously visited sites and re-use the atomistic rates. As a result very long time scales are accessible to the simulation which reveals the dissociation as well as the diffusion mechanisms of the small islands in an unbiased manner. Our results for island diffusion reproduce well the activation energies calculated in previous work, and provide in addition the associated frequency prefactors. The island dissociation pathways are rationalized in terms of previously anticipated mechanisms. We also utilize our results in mean field rate equations to predict "kinetic phase diagrams" for the critical island size as a function of temperature and vapor deposition rate during Cu(100) homoepitaxy. We predict that the higher critical island sizes (i>2) should be observable at higher temperatures (above ~500 K) at experimentally accessible deposition rates.

KW - submonolayer epitaxial-growth

KW - metal 100 surfaces

KW - thin-film growth

KW - cluster diffusion

KW - size distributions

KW - capture zones

KW - dynamics

KW - kinetics

KW - dissociation

KW - simulation

KW - copper

KW - nucleation

KW - discontinuous metallic thin films

KW - metallic epitaxial layers

KW - vapour phase epitaxial growth

KW - Monte Carlo methods

KW - diffusion

KW - phase diagrams

UR - http://dx.doi.org/10.1103/PhysRevB.73.045422

U2 - 10.1103/PhysRevB.73.045422

DO - 10.1103/PhysRevB.73.045422

M3 - Article

VL - 73

SP - 045422

JO - Physical Review B: Condensed Matter and Materials Physics

T2 - Physical Review B: Condensed Matter and Materials Physics

JF - Physical Review B: Condensed Matter and Materials Physics

SN - 1098-0121

IS - 4

ER -