271 research outputs found
Close-Packing of Clusters: Application to Al_100
The lowest energy configurations of close-packed clusters up to N=110 atoms
with stacking faults are studied using the Monte Carlo method with Metropolis
algorithm. Two types of contact interactions, a pair-potential and a many-atom
interaction, are used. Enhanced stability is shown for N=12, 26, 38, 50, 59,
61, 68, 75, 79, 86, 100 and 102, of which only the sizes 38, 75, 79, 86, and
102 are pure FCC clusters, the others having stacking faults. A connection
between the model potential and density functional calculations is studied in
the case of Al_100. The density functional calculations are consistent with the
experimental fact that there exist epitaxially grown FCC clusters starting from
relatively small cluster sizes. Calculations also show that several other
close-packed motifs existwith comparable total energies.Comment: 9 pages, 7 figure
Free energy landscapes for homogeneous nucleation of ice for a monatomic water model
We simulate the homogeneous nucleation of ice from supercooled liquid water
at 220 K in the isobaric-isothermal ensemble using the MW monatomic water
potential. Monte Carlo simulations using umbrella sampling are performed in
order to determine the nucleation free energy barrier. We find the Gibbs energy
profile to be relatively consistent with that predicted by classical nucleation
theory; the free energy barrier to nucleation was determined to be ~18 kT and
the critical nucleus comprised ~85 ice particles. Growth from the supercooled
liquid gives clusters that are predominantly cubic, whilst starting with a
pre-formed subcritical nucleus of cubic or hexagonal ice results in the growth
of predominantly that phase of ice only.Comment: 11 pages, 6 figures; updated with nucleation rates and additional
comparisons with some newly published paper
Phase diagram of model anisotropic particles with octahedral symmetry
We computed the phase diagram for a system of model anisotropic particles
with six attractive patches in an octahedral arrangement. We chose to study
this model for a relatively narrow value of the patch width where the
lowest-energy configuration of the system is a simple cubic crystal. At this
value of the patch width, there is no stable vapour-liquid phase separation,
and there are three other crystalline phases in addition to the simple cubic
crystal that is most stable at low pressure. Firstly, at moderate pressures, it
is more favourable to form a body-centred cubic crystal, which can be viewed as
two interpenetrating, and almost non-interacting, simple cubic
lattices.Secondly, at high pressures and low temperatures, an orientationally
ordered face-centred cubic structure becomes favourable. Finally, at high
temperatures a face-centred cubic plastic crystal is the most stable solid
phase.Comment: 12 pages,10 figure
Pressure dependence of two-level systems in disordered atomic chain
The dependence of two-level systems in disordered atomic chain on pressure,
both positive and negative was studied numerically. The disorder was produced
through the use of interatomic pair potentials having more than one energy
minimum. It was found that there exists a correlation between the energy
separation of the minima of two-level systems Delta and the variation of this
separation with pressure. The correlation may have either positive or negative
sign, implying that the asymmetry of two-level systems may in average increase
or decrease with pressure depending on the interplay of different interactions
between atoms in disordered state. The values of Delta depend on the sign of
pressure.Comment: 5 pages, 5 figure
Polytetrahedral Clusters
By studying the structures of clusters bound by a model potential that
favours polytetrahedral order, we find a previously unknown series of `magic
numbers' (i.e. sizes of special stability) whose polytetrahedral structures are
characterized by disclination networks that are analogous to hydrocarbons.Comment: 4 pages, 4 figure
The stability of a crystal with diamond structure for patchy particles with tetrahedral symmetry
The phase diagram of model anisotropic particles with four attractive patches
in a tetrahedral arrangement has been computed at two different values for the
range of the potential, with the aim of investigating the conditions under
which a diamond crystal can be formed. We find that the diamond phase is never
stable for our longer-ranged potential. At low temperatures and pressures, the
fluid freezes into a body-centred-cubic solid that can be viewed as two
interpenetrating diamond lattices with a weak interaction between the two
sublattices. Upon compression, an orientationally ordered face-centred-cubic
crystal becomes more stable than the body-centred-cubic crystal, and at higher
temperatures a plastic face-centered-cubic phase is stabilized by the increased
entropy due to orientational disorder. A similar phase diagram is found for the
shorter-ranged potential, but at low temperatures and pressures, we also find a
region over which the diamond phase is thermodynamically favored over the
body-centred-cubic phase. The higher vibrational entropy of the diamond
structure with respect to the body-centred-cubic solid explains why it is
stable even though the enthalpy of the latter phase is lower. Some preliminary
studies on the growth of the diamond structure starting from a crystal seed
were performed. Even though the diamond phase is never thermodynamically stable
for the longer-ranged model, direct coexistence simulations of the interface
between the fluid and the body-centred-cubic crystal and between the fluid and
the diamond crystal show that, at sufficiently low pressures, it is quite
probable that in both cases the solid grows into a diamond crystal, albeit
involving some defects. These results highlight the importance of kinetic
effects in the formation of diamond crystals in systems of patchy particles.Comment: 15 pages, 13 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
Comment on "Critique of q-entropy for thermal statistics" by M. Nauenberg
It was recently published by M. Nauenberg [1] a quite long list of objections
about the physical validity for thermal statistics of the theory sometimes
referred to in the literature as {\it nonextensive statistical mechanics}. This
generalization of Boltzmann-Gibbs (BG) statistical mechanics is based on the
following expression for the entropy:
S_q= k\frac{1- \sum_{i=1}^Wp_i^q}{q-1} (q \in {\cal R}; S_1=S_{BG} \equiv
-k\sum_{i=1}^W p_i \ln p_i) .
The author of [1] already presented orally the essence of his arguments in
1993 during a scientific meeting in Buenos Aires. I am replying now
simultaneously to the just cited paper, as well as to the 1993 objections
(essentially, the violation of "fundamental thermodynamic concepts", as stated
in the Abstract of [1]).Comment: 7 pages including 2 figures. This is a reply to M. Nauenberg, Phys.
Rev. E 67, 036114 (2003
An orbital-free molecular dynamics study of melting in K_20, K_55, K_92, K_142, Rb_55 and Cs_55 clusters
The melting-like transition in potasium clusters K_N, with N=20, 55, 92 and
142, is studied by using an orbital-free density-functional constant-energy
molecular dynamics simulation method, and compared to previous theoretical
results on the melting-like transition in sodium clusters of the same sizes.
Melting in potasium and sodium clusters proceeds in a similar way: a surface
melting stage develops upon heating before the homogeneous melting temperature
is reached. Premelting effects are nevertheless more important and more easily
established in potasium clusters, and the transition regions spread over
temperature intervals which are wider than in the case of sodium. For all the
sizes considered, the percentage melting temperature reduction when passing
from Na to K clusters is substantially larger than in the bulk. Once those two
materials have been compared for a number of different cluster sizes, we study
the melting-like transition in Rb_55 and Cs_55 clusters and make a comparison
with the melting behavior of Na_55 and K_55. As the atomic number increases,
the height of the specific heat peaks decreases, their width increases, and the
melting temperature decreases as in bulk melting, but in a more pronounced way.Comment: LaTeX file. 6 pages with 17 pictures. Final version with minor
change
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