242 research outputs found
The stability of vicinal surfaces and the equilibrium crystal shape of Pb by first principles theory
The orientation-dependent surface energies of fcc Pb for more than 30 vicinal orientations, distributed over the [110] and [001] zones of the stereographic triangle, have been studied by density-functional theory. For bulk-truncated structures almost all vicinal surfaces are found to be unstable and would facet into (111) and (100) orientations. However, after surface relaxation, all vicinal surfaces are stable relative to faceting into (111) and (100) orientations. There are also regions of relaxed vicinal surfaces which will facet into nearby stable vicinal surfaces. Overall, surface relaxation significantly affects the equilibrium crystal shape (ECS) of Pb. In both the [110] and [001] crystallographic zones the (110), (112), (221), and (023) facets are found on the ECS only after relaxation, in addition to (111) and (100). This result is in agreement with the experimental ECS of Pb at 353 K. Step formation energies for various vicinal orientations are estimated from facet diameters of the theoretical ECS and compared with experimental data
Decay of one dimensional surface modulations
The relaxation process of one dimensional surface modulations is re-examined.
Surface evolution is described in terms of a standard step flow model.
Numerical evidence that the surface slope, D(x,t), obeys the scaling ansatz
D(x,t)=alpha(t)F(x) is provided. We use the scaling ansatz to transform the
discrete step model into a continuum model for surface dynamics. The model
consists of differential equations for the functions alpha(t) and F(x). The
solutions of these equations agree with simulation results of the discrete step
model. We identify two types of possible scaling solutions. Solutions of the
first type have facets at the extremum points, while in solutions of the second
type the facets are replaced by cusps. Interactions between steps of opposite
signs determine whether a system is of the first or second type. Finally, we
relate our model to an actual experiment and find good agreement between a
measured AFM snapshot and a solution of our continuum model.Comment: 18 pages, 6 figures in 9 eps file
Profile scaling in decay of nanostructures
The flattening of a crystal cone below its roughening transition is studied
by means of a step flow model. Numerical and analytical analyses show that the
height profile, h(r,t), obeys the scaling scenario dh/dr = F(r t^{-1/4}). The
scaling function is flat at radii r<R(t) \sim t^{1/4}. We find a one parameter
family of solutions for the scaling function, and propose a selection criterion
for the unique solution the system reaches.Comment: 4 pages, RevTex, 3 eps figure
Novel continuum modeling of crystal surface evolution
We propose a novel approach to continuum modeling of the dynamics of crystal
surfaces. Our model follows the evolution of an ensemble of step
configurations, which are consistent with the macroscopic surface profile.
Contrary to the usual approach where the continuum limit is achieved when
typical surface features consist of many steps, our continuum limit is
approached when the number of step configurations of the ensemble is very
large. The model can handle singular surface structures such as corners and
facets. It has a clear computational advantage over discrete models.Comment: 4 pages, 3 postscript figure
The profile of a decaying crystalline cone
The decay of a crystalline cone below the roughening transition is studied.
We consider local mass transport through surface diffusion, focusing on the two
cases of diffusion limited and attachment-detachment limited step kinetics. In
both cases, we describe the decay kinetics in terms of step flow models.
Numerical simulations of the models indicate that in the attachment-detachment
limited case the system undergoes a step bunching instability if the repulsive
interactions between steps are weak. Such an instability does not occur in the
diffusion limited case. In stable cases the height profile, h(r,t), is flat at
radii r<R(t)\sim t^{1/4}. Outside this flat region the height profile obeys the
scaling scenario \partial h/\partial r = {\cal F}(r t^{-1/4}). A scaling ansatz
for the time-dependent profile of the cone yields analytical values for the
scaling exponents and a differential equation for the scaling function. In the
long time limit this equation provides an exact description of the discrete
step dynamics. It admits a family of solutions and the mechanism responsible
for the selection of a unique scaling function is discussed in detail. Finally
we generalize the model and consider permeable steps by allowing direct adatom
hops between neighboring terraces. We argue that step permeability does not
change the scaling behavior of the system, and its only effect is a
renormalization of some of the parameters.Comment: 25 pages, 18 postscript figure
Structure determination of the (1×2) and (1×3) reconstructions of Pt(110) by low-energy electron diffraction
The atomic geometry of the (1×2) and (1×3) structures of the Pt(100) surface has been determined from a low-energy electron-diffraction intensity analysis. Both structures are found to be of the missing-row type, consisting of (111) microfacets, and with similar relaxations in the subsurface layers. In both reconstructions the top-layer spacing is contracted by approximately 20% together with a buckling of about 0.17 Å in the third layer and a small lateral shift of about 0.04 Å in the second layer. Further relaxations down to the fourth layer were detectable. The surface relaxations correspond to a variation of interatomic distances, ranging from -7% to +4%, where in general a contraction of approximately 3% for the distances parallel to the surface occurs. The Pendry and Zanazzi-Jona R factors were used in the analysis, resulting in a minimum value of RP=0.36 and RZJ=0.26 for 12 beams at normal incidence for the (1×2) structure, and similar agreement for 19 beams of the (1×3) structure. The (1×3) structure has been reproducibly obtained after heating the crystal in an oxygen atmosphere of 5×10-6 mbar at 1200 K for about 30 min and could be removed by annealing at 1800 K for 45 min after which the (1×2) structure appeared again. Both reconstructed surfaces are clean within the detection limits of the Auger spectrometer. CO adsorption lifts the reconstruction in both structures. After desorption at 500 K the initial structures appear again, indicating that at least one of the reconstructions does not represent the equilibrium structure of the clean surface and may be stabilized by impurities
Relaxation of Surface Profiles by Evaporation Dynamics
We present simulations of the relaxation towards equilibrium of one
dimensional steps and sinusoidal grooves imprinted on a surface below its
roughening transition. We use a generalization of the hypercube stacking model
of Forrest and Tang, that allows for temperature dependent
next-nearest-neighbor interactions. For the step geometry the results at T=0
agree well with the t^(1/4) prediction of continuum theory for the spreading of
the step. In the case of periodic profiles we modify the mobility for the tips
of the profile and find the approximate solution of the resulting free boundary
problem to be in reasonable agreement with the T=0 simulations.Comment: 6 pages, Revtex, 5 Postscript figures, to appear in PRB 15, October
199
Continuum description of profile scaling in nanostructure decay
The relaxation of axisymmetric crystal surfaces with a single facet below the
roughening transition is studied via a continuum approach that accounts for
step energy g_1 and step-step interaction energy g_3>0. For diffusion-limited
kinetics, free-boundary and boundary-layer theories are used for self-similar
shapes close to the growing facet. For long times and g_3/g_1 < 1, (a) a
universal equation is derived for the shape profile, (b) the layer thickness
varies as (g_3/g_1)^{1/3}, (c) distinct solutions are found for different
g_3/_1, and (d) for conical shapes, the profile peak scales as
(g_3/g_1)^{-1/6}. These results compare favorably with kinetic simulations.Comment: 4 pages including 3 figure
Wetting layer thickness and early evolution of epitaxially strained thin films
We propose a physical model which explains the existence of finite thickness
wetting layers in epitaxially strained films. The finite wetting layer is shown
to be stable due to the variation of the non-linear elastic free energy with
film thickness. We show that anisotropic surface tension gives rise to a
metastable enlarged wetting layer. The perturbation amplitude needed to
destabilize this wetting layer decreases with increasing lattice mismatch. We
observe the development of faceted islands in unstable films.Comment: 4 pages, 3 eps figure
Changing shapes in the nanoworld
What are the mechanisms leading to the shape relaxation of three dimensional
crystallites ? Kinetic Monte Carlo simulations of fcc clusters show that the
usual theories of equilibration, via atomic surface diffusion driven by
curvature, are verified only at high temperatures. Below the roughening
temperature, the relaxation is much slower, kinetics being governed by the
nucleation of a critical germ on a facet. We show that the energy barrier for
this step linearly increases with the size of the crystallite, leading to an
exponential dependence of the relaxation time.Comment: 4 pages, 5 figures. Accepted by Phys Rev Let
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