21 research outputs found
Influence of adatom interactions on second layer nucleation
We develop a theory for the inclusion of adatom interactions in second layer
nucleation occurring in epitaxial growth. The interactions considered are due
to ring barriers between pairs of adatoms and binding energies of unstable
clusters. The theory is based on a master equation, which describes the time
development of microscopic states that are specified by cluster configurations
on top of an island. The transition rates are derived by scaling arguments and
tested against kinetic Monte-Carlo simulations. As an application we reanalyze
experiments to determine the step edge barrier for Ag/Pt(111).Comment: 4 pages, 4 figure
Domain Growth and Finite-Size-Scaling in the Kinetic Ising Model
This paper describes the application of finite-size scaling concepts to
domain growth in systems with a non-conserved order parameter. A finite-size
scaling ansatz for the time-dependent order parameter distribution function is
proposed, and tested with extensive Monte-Carlo simulations of domain growth in
the 2-D spin-flip kinetic Ising model. The scaling properties of the
distribution functions serve to elucidate the configurational self-similarity
that underlies the dynamic scaling picture. Moreover, it is demonstrated that
the application of finite-size-scaling techniques facilitates the accurate
determination of the bulk growth exponent even in the presence of strong
finite-size effects, the scale and character of which are graphically exposed
by the order parameter distribution function. In addition it is found that one
commonly used measure of domain size--the scaled second moment of the
magnetisation distribution--belies the full extent of these finite-size
effects.Comment: 13 pages, Latex. Figures available on request. Rep #9401
Microstructure and Velocity of Field-Driven SOS Interfaces: Analytic Approximations and Numerical Results
The local structure of a solid-on-solid (SOS) interface in a two-dimensional
kinetic Ising ferromagnet with single-spin-flip Glauber dynamics, which is
driven far from equilibrium by an applied field, is studied by an analytic
mean-field, nonlinear-response theory [P.A. Rikvold and M. Kolesik, J. Stat.
Phys. 100, 377 (2000)] and by dynamic Monte Carlo simulations. The probability
density of the height of an individual step in the surface is obtained, both
analytically and by simulation. The width of the probability density is found
to increase dramatically with the magnitude of the applied field, with close
agreement between the theoretical predictions and the simulation results.
Excellent agreement between theory and simulations is also found for the
field-dependence and anisotropy of the interface velocity. The joint
distribution of nearest-neighbor step heights is obtained by simulation. It
shows increasing correlations with increasing field, similar to the skewness
observed in other examples of growing surfaces.Comment: 18 pages RevTex4 with imbedded figure
Ab initio atomistic thermodynamics and statistical mechanics of surface properties and functions
Previous and present "academic" research aiming at atomic scale understanding
is mainly concerned with the study of individual molecular processes possibly
underlying materials science applications. Appealing properties of an
individual process are then frequently discussed in terms of their direct
importance for the envisioned material function, or reciprocally, the function
of materials is somehow believed to be understandable by essentially one
prominent elementary process only. What is often overlooked in this approach is
that in macroscopic systems of technological relevance typically a large number
of distinct atomic scale processes take place. Which of them are decisive for
observable system properties and functions is then not only determined by the
detailed individual properties of each process alone, but in many, if not most
cases also the interplay of all processes, i.e. how they act together, plays a
crucial role. For a "predictive materials science modeling with microscopic
understanding", a description that treats the statistical interplay of a large
number of microscopically well-described elementary processes must therefore be
applied. Modern electronic structure theory methods such as DFT have become a
standard tool for the accurate description of individual molecular processes.
Here, we discuss the present status of emerging methodologies which attempt to
achieve a (hopefully seamless) match of DFT with concepts from statistical
mechanics or thermodynamics, in order to also address the interplay of the
various molecular processes. The new quality of, and the novel insights that
can be gained by, such techniques is illustrated by how they allow the
description of crystal surfaces in contact with realistic gas-phase
environments.Comment: 24 pages including 17 figures, related publications can be found at
http://www.fhi-berlin.mpg.de/th/paper.htm