5 research outputs found
Simulations of binary hard-sphere crystal-melt interfaces: Interface between a one- component fcc crystal and a binary fluid mixture
The crystal-melt interfaces of a binary hard-sphere fluid mixture in coexistence with a single-component hard-sphere crystal is investigated using molecular-dynamics simulation. In the system under study, the fluid phase consists of a two-component mixture of hard spheres of differing size, with a size ratio . At low pressures this fluid coexists with a pure fcc crystal of the larger particles in which the small particles are immiscible. For two interfacial orientations, [100] and [111], the structure and dynamics within the interfacial region is studied and compared with previous simulations on single component hard-sphere interfaces. Among a variety of novel properties, it is observed that as the interface is traversed from fluid to crystal the diffusion constant of the larger particle vanishes before that of the small particle defining a region of the interface where the large particles are frozen in their crystal lattice, but the small particles exhibit significant mobility. This behavior was not seen in previous binary hard-sphere interface simulations with less asymmetric diameters
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