31 research outputs found
Structure and dynamics of the interface between a binary hard-sphere crystal of NaCl type and its coexisting binary fluid
Molecular dynamics simulations are performed to study the [100] and [111]
orientations of the crystal-melt interface between an ordered two-component
hard sphere with a NaCl structure and its coexisting binary hard-sphere fluid.
The diameter ratio of the two types of hard spheres making up the mixture is
taken to be 0.414. This work complements our earlier interface simulations [J.
Chem. Phys.116, 3410] for the same diameter ratio at lower pressures where the
smaller component is immiscible in the solid and the fluid mixture coexists
with a pure FCC crystal of large particles. Density profiles and diffusion
coefficient profiles are presented for the AB interfacial system. We find that
for this system, the transition from crystal-like to fluid-like behavior of
both the density and diffusion constant profiles occurs over a narrower region
than that seen in our previous studies [J. Chem. Phys. 116, 3410] of the
FCC/binary fluid system. But similar to what was found in the FCC/binary fluid
interface the transition region for the large particle diffusion constant is
shifted about the size of the large particles toward the fluid phase relative
to that for the small particles.Comment: 8 page
Molecular dynamics study of melting of a bcc metal-vanadium II : thermodynamic melting
We present molecular dynamics simulations of the thermodynamic melting
transition of a bcc metal, vanadium using the Finnis-Sinclair potential. We
studied the structural, transport and energetic properties of slabs made of 27
atomic layers with a free surface. We investigated premelting phenomena at the
low-index surfaces of vanadium; V(111), V(001), and V(011), finding that as the
temperature increases, the V(111) surface disorders first, then the V(100)
surface, while the V(110) surface remains stable up to the melting temperature.
Also, as the temperature increases, the disorder spreads from the surface layer
into the bulk, establishing a thin quasiliquid film in the surface region. We
conclude that the hierarchy of premelting phenomena is inversely proportional
to the surface atomic density, being most pronounced for the V(111) surface
which has the lowest surface density
Nonmonotonic dependence of the absolute entropy on temperature in supercooled Stillinger-Weber silicon
Using a recently developed thermodynamic integration method, we compute the
precise values of the excess Gibbs free energy (G^e) of the high density liquid
(HDL) phase with respect to the crystalline phase at different temperatures (T)
in the supercooled region of the Stillinger-Weber (SW) silicon [F. H.
Stillinger and T. A. Weber, Phys. Rev. B. 32, 5262 (1985)]. Based on the slope
of G^e with respect to T, we find that the absolute entropy of the HDL phase
increases as its enthalpy changes from the equilibrium value at T \ge 1065 K to
the value corresponding to a non-equilibrium state at 1060 K. We find that the
volume distribution in the equilibrium HDL phases become progressively broader
as the temperature is reduced to 1060 K, exhibiting van-der-Waals (VDW) loop in
the pressure-volume curves. Our results provides insight into the thermodynamic
cause of the transition from the HDL phase to the low density phases in SW
silicon, observed in earlier studies near 1060 K at zero pressure.Comment: This version is accepted for publication in Journal of Statistical
Physics (11 figures, 1 table
First principles simulations of direct coexistence of solid and liquid aluminium
First principles calculations based on density functional theory, with
generalised gradient corrections and ultrasoft pseudopotentials, have been used
to simulate solid and liquid aluminium in direct coexistence at zero pressure.
Simulations have been carried out on systems containing up to 1000 atoms for 15
ps. The points on the melting curve extracted from these simulations are in
very good agreement with previous calculations, which employed the same
electronic structure method but used an approach based on the explicit
calculation of free energies [L. Vo\v{c}adlo and D. Alf\`e, Phys. Rev. B, {\bf
65}, 214105 (2002).]Comment: To appear in Phys. Rev.
Monte Carlo Methods for Estimating Interfacial Free Energies and Line Tensions
Excess contributions to the free energy due to interfaces occur for many
problems encountered in the statistical physics of condensed matter when
coexistence between different phases is possible (e.g. wetting phenomena,
nucleation, crystal growth, etc.). This article reviews two methods to estimate
both interfacial free energies and line tensions by Monte Carlo simulations of
simple models, (e.g. the Ising model, a symmetrical binary Lennard-Jones fluid
exhibiting a miscibility gap, and a simple Lennard-Jones fluid). One method is
based on thermodynamic integration. This method is useful to study flat and
inclined interfaces for Ising lattices, allowing also the estimation of line
tensions of three-phase contact lines, when the interfaces meet walls (where
"surface fields" may act). A generalization to off-lattice systems is described
as well.
The second method is based on the sampling of the order parameter
distribution of the system throughout the two-phase coexistence region of the
model. Both the interface free energies of flat interfaces and of (spherical or
cylindrical) droplets (or bubbles) can be estimated, including also systems
with walls, where sphere-cap shaped wall-attached droplets occur. The
curvature-dependence of the interfacial free energy is discussed, and estimates
for the line tensions are compared to results from the thermodynamic
integration method. Basic limitations of all these methods are critically
discussed, and an outlook on other approaches is given
Enhanced stability of the square lattice of a classical bilayer Wigner crystal
The stability and melting transition of a single layer and a bilayer crystal
consisting of charged particles interacting through a Coulomb or a screened
Coulomb potential is studied using the Monte-Carlo technique. A new melting
criterion is formulated which we show to be universal for bilayer as well as
for single layer crystals in the case of (screened) Coulomb, Lennard--Jones and
1/r^{12} repulsive inter-particle interactions. The melting temperature for the
five different lattice structures of the bilayer Wigner crystal is obtained,
and a phase diagram is constructed as a function of the interlayer distance. We
found the surprising result that the square lattice has a substantial larger
melting temperature as compared to the other lattice structures. This is a
consequence of the specific topology of the defects which are created with
increasing temperature and which have a larger energy as compared to the
defects in e.g. a hexagonal lattice.Comment: Accepted for publication in Physical Review