182 research outputs found
A simple model of epitaxial growth
A discrete solid-on-solid model of epitaxial growth is introduced which, in a
simple manner, takes into account the effect of an Ehrlich-Schwoebel barrier at
step edges as well as the local relaxation of incoming particles. Furthermore a
fast step edge diffusion is included in 2+1 dimensions. The model exhibits the
formation of pyramid-like structures with a well-defined constant inclination
angle. Two regimes can be distinguished clearly: in an initial phase (I) a
definite slope is selected while the number of pyramids remains unchanged. Then
a coarsening process (II) is observed which decreases the number of islands
according to a power law in time. Simulations support self-affine scaling of
the growing surface in both regimes. The roughness exponent is alpha =1 in all
cases. For growth in 1+1 dimensions we obtain dynamic exponents z = 2 (I) and z
= 3 (II). Simulations for d=2+1 seem to be consistent with z= 2 (I) and z= 2.3
(II) respectively.Comment: 8 pages Latex2e, 4 Postscript figures included, uses packages
a4wide,epsfig,psfig,amsfonts,latexsy
The role of step edge diffusion in epitaxial crystal growth
The role of step edge diffusion (SED) in epitaxial growth is investigated. To
this end we revisit and extend a recently introduced simple cubic
solid-on-solid model, which exhibits the formation and coarsening of pyramid or
mound like structures. By comparing the limiting cases of absent, very fast
(significant), and slow SED we demonstrate how the details of this process
control both the shape of the emerging structures as well as the scaling
behavior. We find a sharp transition from significant SED to intermediate
values of SED, and a continuous one for vanishing SED. We argue that one should
be able to control these features of the surface in experiments by variation of
the flux and substrate temperature.Comment: revised and enlarged version 12 pages, 5 figures, to appear in
Surface Scienc
Diffusion processes and growth on stepped metal surfaces
We study the dynamics of adatoms in a model of vicinal (11m) fcc metal
surfaces. We examine the role of different diffusion mechanisms and their
implications to surface growth. In particular, we study the effect of steps and
kinks on adatom dynamics. We show that the existence of kinks is crucially
important for adatom motion along and across steps. Our results are in
agreement with recent experiments on Cu(100) and Cu(1,1,19) surfaces. The
results also suggest that for some metals exotic diffusion mechanisms may be
important for mass transport across the steps.Comment: 3 pages, revtex, complete file available from
ftp://rock.helsinki.fi/pub/preprints/tft/ or at
http://www.physics.helsinki.fi/tft/tft_preprints.html (to appear in Phys.
Rev. B Rapid Comm.
Unconventional MBE Strategies from Computer Simulations for Optimized Growth Conditions
We investigate the influence of step edge diffusion (SED) and desorption on
Molecular Beam Epitaxy (MBE) using kinetic Monte-Carlo simulations of the
solid-on-solid (SOS) model. Based on these investigations we propose two
strategies to optimize MBE growth. The strategies are applicable in different
growth regimes: During layer-by-layer growth one can exploit the presence of
desorption in order to achieve smooth surfaces. By additional short high flux
pulses of particles one can increase the growth rate and assist layer-by-layer
growth. If, however, mounds are formed (non-layer-by-layer growth) the SED can
be used to control size and shape of the three-dimensional structures. By
controlled reduction of the flux with time we achieve a fast coarsening
together with smooth step edges.Comment: 19 pages, 7 figures, submitted to Phys. Rev.
Dislocation Kinks in Copper: Widths, Barriers, Effective Masses, and Quantum Tunneling
We calculate the widths, migration barriers, effective masses, and quantum
tunneling rates of kinks and jogs in extended screw dislocations in copper,
using an effective medium theory interatomic potential. The energy barriers and
effective masses for moving a unit jog one lattice constant are close to
typical atomic energies and masses: tunneling will be rare. The energy barriers
and effective masses for the motion of kinks are unexpectedly small due to the
spreading of the kinks over a large number of atoms. The effective masses of
the kinks are so small that quantum fluctuations will be important. We discuss
implications for quantum creep, kink--based tunneling centers, and Kondo
resonances
Self-diffusion of adatoms, dimers, and vacancies on Cu(100)
We use ab initio static relaxation methods and semi-empirical
molecular-dynamics simulations to investigate the energetics and dynamics of
the diffusion of adatoms, dimers, and vacancies on Cu(100). It is found that
the dynamical energy barriers for diffusion are well approximated by the
static, 0 K barriers and that prefactors do not depend sensitively on the
species undergoing diffusion. The ab initio barriers are observed to be
significantly lower when calculated within the generalized-gradient
approximation (GGA) rather than in the local-density approximation (LDA). Our
calculations predict that surface diffusion should proceed primarily via the
diffusion of vacancies. Adatoms are found to migrate most easily via a jump
mechanism. This is the case, also, of dimers, even though the corresponding
barrier is slightly larger than it is for adatoms. We observe, further, that
dimers diffuse more readily than they can dissociate. Our results are discussed
in the context of recent submonolayer growth experiments of Cu(100).Comment: Submitted to the Physical Review B; 15 pages including postscript
figures; see also http://www.centrcn.umontreal.ca/~lewi
Is there a contraction of the interatomic distance in small metal particles?
A theoretical analysis is made of the bond lengths of small (100–1000 atoms) Cu particles at various temperatures. The interatomic interactions are calculated using the effective-medium theory and the finite-temperature properties obtained from a molecular-dynamics simulation. We find only very small changes in bond length with particle size, but the motion in the small particles is very anharmonic. We use this observation to resolve the current experimental controversy about the existence of bond contraction for small metal particles
- …