274 research outputs found
Action-derived molecular dynamics in the study of rare events
We present a practical method to generate classical trajectories with fixed
initial and final boundary conditions. Our method is based on the minimization
of a suitably defined discretized action. The method finds its most natural
application in the study of rare events. Its capabilities are illustrated by
non-trivial examples. The algorithm lends itself to straightforward
parallelization, and when combined with molecular dynamics (MD) it promises to
offer a powerful tool for the study of chemical reactions.Comment: 7 Pages, 4 Figures (3 in color), submitted to Phys. Rev. Let
Dynamic of a non homogeneously coarse grained system
To study materials phenomena simultaneously at various length scales,
descriptions in which matter can be coarse grained to arbitrary levels, are
necessary. Attempts to do this in the static regime (i.e. zero temperature)
have already been developed. In this letter, we present an approach that leads
to a dynamics for such coarse-grained models. This allows us to obtain
temperature-dependent and transport properties. Renormalization group theory is
used to create new local potentials model between nodes, within the
approximation of local thermodynamical equilibrium. Assuming that these
potentials give an averaged description of node dynamics, we calculate thermal
and mechanical properties. If this method can be sufficiently generalized it
may form the basis of a Molecular Dynamics method with time and spatial
coarse-graining.Comment: 4 pages, 4 figure
Smoluchowski ripening of Ag islands on Ag(100)
Using scanning tunneling microscopy, we study the post-deposition coarsening of distributions of large, two-dimensional Ag islands on a perfect Ag(100) surface at 295 K. The coarsening process is dominated by diffusion, and subsequent collision and coalescence of these islands. To obtain a comprehensive characterization of the coarsening kinetics, we perform tailored families of experiments, systematically varying the initial value of the average island size by adjusting the amount of Ag deposited (up to 0.25 ML). Results unambiguously indicate a strong decrease in island diffusivity with increasing island size. An estimate of the size scaling exponent follows from a mean-field Smoluchowski rate equation analysis of experimental data. These rate equations also predict a rapid depletion in the initial population of smaller islands. This leads to narrowing of the size distribution scaling function from its initial form, which is determined by the process of island nucleation and growth during deposition. However, for later times, a steady increase in the width of this scaling function is predicted, consistent with observed behavior. Finally, we examine the evolution of Ag adlayers on a strained Ag(100) surface, and find significantly enhanced rates for island diffusion and coarsening
Immersed nano-sized Al dispersoids in an Al matrix; effects on the structural and mechanical properties by Molecular Dynamics simulations
We used molecular dynamics simulations based on a potential model in analogy
to the Tight Binding scheme in the Second Moment Approximation to simulate the
effects of aluminum icosahedral grains (dispersoids) on the structure and the
mechanical properties of an aluminum matrix. First we validated our model by
calculating several thermodynamic properties referring to the bulk Al case and
we found good agreement with available experimental and theoretical data.
Afterwards, we simulated Al systems containing Al clusters of various sizes. We
found that the structure of the Al matrix is affected by the presence of the
dispersoids resulting in well ordered domains of different symmetries that were
identified using suitable Voronoi analysis. In addition, we found that the
increase of the grain size has negative effect on the mechanical properties of
the nanocomposite as manifested by the lowering of the calculated bulk moduli.
The obtained results are in line with available experimental data.Comment: 15 pages, 8 figures. Submitted to J. Phys: Condens. Matte
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
Calculation of Densities of States and Spectral Functions by Chebyshev Recursion and Maximum Entropy
We present an efficient algorithm for calculating spectral properties of
large sparse Hamiltonian matrices such as densities of states and spectral
functions. The combination of Chebyshev recursion and maximum entropy achieves
high energy resolution without significant roundoff error, machine precision or
numerical instability limitations. If controlled statistical or systematic
errors are acceptable, cpu and memory requirements scale linearly in the number
of states. The inference of spectral properties from moments is much better
conditioned for Chebyshev moments than for power moments. We adapt concepts
from the kernel polynomial approximation, a linear Chebyshev approximation with
optimized Gibbs damping, to control the accuracy of Fourier integrals of
positive non-analytic functions. We compare the performance of kernel
polynomial and maximum entropy algorithms for an electronic structure example.Comment: 8 pages RevTex, 3 postscript figure
Fast diffusion of a Lennard-Jones cluster on a crystalline surface
We present a Molecular Dynamics study of large Lennard-Jones clusters
evolving on a crystalline surface. The static and the dynamic properties of the
cluster are described. We find that large clusters can diffuse rapidly, as
experimentally observed. The role of the mismatch between the lattice
parameters of the cluster and the substrate is emphasized to explain the
diffusion of the cluster. This diffusion can be described as a Brownian motion
induced by the vibrationnal coupling to the substrate, a mechanism that has not
been previously considered for cluster diffusion.Comment: latex, 5 pages with figure
Rate theory for correlated processes: Double-jumps in adatom diffusion
We study the rate of activated motion over multiple barriers, in particular
the correlated double-jump of an adatom diffusing on a missing-row
reconstructed Platinum (110) surface. We develop a Transition Path Theory,
showing that the activation energy is given by the minimum-energy trajectory
which succeeds in the double-jump. We explicitly calculate this trajectory
within an effective-medium molecular dynamics simulation. A cusp in the
acceptance region leads to a sqrt{T} prefactor for the activated rate of
double-jumps. Theory and numerical results agree
Event-based relaxation of continuous disordered systems
A computational approach is presented to obtain energy-minimized structures
in glassy materials. This approach, the activation-relaxation technique (ART),
achieves its efficiency by focusing on significant changes in the microscopic
structure (events). The application of ART is illustrated with two examples:
the structure of amorphous silicon, and the structure of Ni80P20, a metallic
glass.Comment: 4 pages, revtex, epsf.sty, 3 figure
Traveling through potential energy landscapes of disordered materials: the activation-relaxation technique
A detailed description of the activation-relaxation technique (ART) is
presented. This method defines events in the configurational energy landscape
of disordered materials, such as a-Si, glasses and polymers, in a two-step
process: first, a configuration is activated from a local minimum to a nearby
saddle-point; next, the configuration is relaxed to a new minimum; this allows
for jumps over energy barriers much higher than what can be reached with
standard techniques. Such events can serve as basic steps in equilibrium and
kinetic Monte Carlo schemes.Comment: 7 pages, 2 postscript figure
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