172 research outputs found
Free Energy Approach to the Formation of an Icosahedral Structure during the Freezing of Gold Nanoclusters
The freezing of metal nanoclusters such as gold, silver, and copper exhibits
a novel structural evolution. The formation of the icosahedral (Ih) structure
is dominant despite its energetic metastability. This important phenomenon,
hitherto not understood, is studied by calculating free energies of gold
nanoclusters. The structural transition barriers have been determined by using
the umbrella sampling technique combined with molecular dynamics simulations.
Our calculations show that the formation of Ih gold nanoclusters is attributed
to the lower free energy barrier from the liquid to the Ih phases compared to
the barrier from the liquid to the face-centered-cubic crystal phases
Molecular dynamics simulations of the dipolar-induced formation of magnetic nanochains and nanorings
Iron, cobalt and nickel nanoparticles, grown in the gas phase, are known to
arrange in chains and bracelet-like rings due to the long-range dipolar
interaction between the ferromagnetic (or super-paramagnetic) particles. We
investigate the dynamics and thermodynamics of such magnetic dipolar
nanoparticles for low densities using molecular dynamics simulations and
analyze the influence of temperature and external magnetic fields on two- and
three-dimensional systems. The obtained phase diagrams can be understood by
using simple energetic arguments.Comment: 6 pages, 6 figure
Why do gallium clusters have a higher melting point than the bulk?
Density functional molecular dynamical simulations have been performed on
Ga and Ga clusters to understand the recently observed
higher-than-bulk melting temperatures in small gallium clusters [Breaux {\em et
al.}, Phys. Rev. Lett. {\bf 91}, 215508 (2003)]. The specific-heat curve,
calculated with the multiple-histogram technique, shows the melting temperature
to be well above the bulk melting point of 303 K, viz. around 650 K and 1400 K
for Ga and Ga, respectively. The higher-than-bulk melting
temperatures are attributed mainly to the covalent bonding in these clusters,
in contrast with the covalent-metallic bonding in the bulk.Comment: 4 pages, including 6 figures. accepted for publication in Phys. Rev.
Let
Premelting of Thin Wires
Recent work has raised considerable interest on the nature of thin metallic
wires. We have investigated the melting behavior of thin cylindrical Pb wires
with the axis along a (110) direction, using molecular dynamics and a
well-tested many-body potential. We find that---in analogy with cluster
melting---the melting temperature of a wire with radius is lower
than that of a bulk solid, , by . Surface melting
effects, with formation of a thin skin of highly diffusive atoms at the wire
surface, is observed. The diffusivity is lower where the wire surface has a
flat, local (111) orientation, and higher at (110) and (100) rounded areas. The
possible relevance to recent results on non-rupturing thin necks between an STM
tip and a warm surface is addressed.Comment: 10 pages, 4 postscript figures are appended, RevTeX, SISSA Ref.
131/94/CM/S
Finite size melting of spherical solid-liquid aluminium interfaces
We have investigated the melting of nano-sized cone shaped aluminium needles
coated with amorphous carbon using transmission electron microscopy. The
interface between solid and liquid aluminium was found to have spherical
topology. For needles with fixed apex angle, the depressed melting temperature
of this spherical interface, with radius , was found to scale linearly with
the inverse radius . However, by varying the apex angle of the needles we
show that the proportionality constant between the depressed melting
temperature and the inverse radius changes significantly. This lead us to the
conclusion that the depressed melting temperature is not controlled solely by
the inverse radius . Instead we found a direct relation between the
depressed melting temperature and the ratio between the solid-liquid interface
area and the molten volume.Comment: to appear in Philosophical Magazine (2009
Melting behavior of ultrathin titanium nanowires
The thermal stability and melting behavior of ultrathin titanium nanowires
with multi-shell cylindrical structures are studied using molecular dynamic
simulation. The melting temperatures of titanium nanowires show remarkable
dependence on wire sizes and structures. For the nanowire thinner than 1.2 nm,
there is no clear characteristic of first-order phase transition during the
melting, implying a coexistence of solid and liquid phases due to finite size
effect. An interesting structural transformation from helical multi-shell
cylindrical to bulk-like rectangular is observed in the melting process of a
thicker hexagonal nanowire with 1.7 nm diameter.Comment: 4 pages, 4 figure
Simulation of the thermally induced austenitic phase transition in NiTi nanoparticles
The reverse martensitic ("austenitic") transformation upon heating of
equiatomic nickel-titanium nanoparticles with diameters between 4 and 17 nm is
analyzed by means of molecular-dynamics simulations with a semi-empirical model
potential. After constructing an appropriate order parameter to distinguish
locally between the monoclinic B19' at low and the cubic B2 structure at high
temperatures, the process of the phase transition is visualized. This shows a
heterogeneous nucleation of austenite at the surface of the particles, which
propagates to the interior by plane sliding, explaining a difference in
austenite start and end temperatures. Their absolute values and dependence on
particle diameter are obtained and related to calculations of the surface
induced size dependence of the difference in free energy between austenite and
martensite.Comment: 6 pages, 4 figures, accepted for publication in "The European
Physical Journal B
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