213 research outputs found
Two Approaches to Dislocation Nucleation in the Supported Heteroepitaxial Equilibrium Islanding Phenomenon
We study the dislocation formation in 2D nanoscopic islands with two methods,
the Molecular Static method and the Phase Field Crystal method. It is found
that both methods indicate the same qualitative stages of the nucleation
process. The dislocations nucleate at the film-substrate contact point and the
energy decreases monotonously when the dislocations are farther away from the
island-wetting film contact points than the distance of the highest energy
barrier.Comment: 4 page
Equilibrium Shape and Size of Supported Heteroepitaxial Nanoislands
We study the equilibrium shape, shape transitions and optimal size of
strained heteroepitaxial nanoislands with a two-dimensional atomistic model
using simply adjustable interatomic pair potentials. We map out the global
phase diagram as a function of substrate-adsorbate misfit and interaction. This
phase diagram reveals all the phases corresponding to different well-known
growth modes. In particular, for large enough misfits and attractive substrate
there is a Stranski-Krastanow regime, where nano-sized islands grow on top of
wetting films. We analyze the various terms contributing to the total island
energy in detail, and show how the competition between them leads to the
optimal shape and size of the islands. Finally, we also develop an analytic
interpolation formula for the various contributions to the total energy of
strained nanoislands.Comment: 9 pages, 7 figure
Energetics and many-particle mechanisms of two-dimensional cluster diffusion on Cu(100) surfaces
We study the energetics and stability of small Cu clusters on Cu(100) surfaces using molecular statics combined with systematic saddle-point search methods. We find several previously overlooked concerted many-particle processes that play an important role in cluster energetics. In particular, for smaller clusters there is an internal atom row shear mechanism that in some cases determines the rate-limiting step for center-of-mass motion. Our results suggest specific reaction paths for experimentally observed cluster diffusion events.Peer reviewe
Equilibrium shape and dislocation nucleation in strained epitaxial nanoislands
We study numerically the equilibrium shapes, shape transitions and
dislocation nucleation of small strained epitaxial islands with a
two-dimensional atomistic model, using simple interatomic pair potentials. We
first map out the phase diagram for the equilibrium island shapes as a function
of island size (up to N = 105 atoms) and lattice misfit with the substrate and
show that nanoscopic islands have four generic equilibrium shapes, in contrast
with predictions from the continuum theory of elasticity. For increasing
substrate-adsorbate attraction, we find islands that form on top of a finite
wetting layer as observed in Stranski-Krastanow growth. We also investigate
energy barriers and transition paths for transitions between different shapes
of the islands and for dislocation nucleation in initially coherent islands. In
particular, we find that dislocations nucleate spontaneously at the edges of
the adsorbate-substrate interface above a critical size or lattice misfit.Comment: 4 pages, 3 figures, uses wrapfig.sty and epsfig.st
Stress release mechanisms for Cu on Pd(111) in the submonolayer and monolayer regimes
We study the strain relaxation mechanisms of Cu on Pd(111) up to the
monolayer regime using two different computational methodologies, basin-hopping
global optimization and energy minimization with a repulsive bias potential.
Our numerical results are consistent with experimentally observed
layer-by-layer growth mode. However, we find that the structure of the Cu layer
is not fully pseudomorphic even at low coverages. Instead, the Cu adsorbates
forms fcc and hcp stacking domains, separated by partial misfit dislocations.
We also estimate the minimum energy path and energy barriers for transitions
from the ideal epitaxial state to the fcc-hcp domain pattern.Comment: 4 pages, 4 figure
Searching for transition paths in multidimensional space with a fixed repulsive bias potential
An efficient method for searching for transition paths in a multidimensional configuration space is proposed. It is based on using a fixed, locally repulsive bias potential, which forces the system to move from a given initial state to a different final state. This simple method is very effective in determining nearby configurations and possible transition paths for many-particle systems. Once the approximate transition paths are known, the corresponding activation energies can be computed using, e.g., the nudged elastic band method. The usefulness of the present method is demonstrated for both classical and quantum-mechanical systems.Peer reviewe
Minimum energy paths for dislocation nucleation in strained epitaxial layers
We study numerically the minimum energy path and energy barriers for dislocation nucleation in a two-dimensional atomistic model of strained epitaxial layers on a substrate with lattice misfit. Stress relaxation processes from coherent to incoherent states for different transition paths are determined using saddle point search based on a combination of repulsive potential minimization and the Nudged Elastic Band method. The minimum energy barrier leading to a final state with a single misfit dislocation nucleation is determined. A strong tensile-compressive asymmetry is observed. This asymmetry can be understood in terms of the qualitatively different transition paths for the tensile and compressive strains.Peer reviewe
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