Abstract
| Language | English |
|---|---|
| Pages | 045422 |
| Journal | Physical Review B |
| Volume | 73 |
| Issue number | 4 |
| DOIs | |
| Publication status | Published - 2006 |
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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
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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 journal › Article
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 -