Abstract
ABSTRACTCrystal-melt interfaces of binary hard spheres are investigated using molecular-dynamics simulation. For a diameter ratio α=0.414, two crystal phases coexisting with the fluid are possible, depending on the pressure. At low pressures, the liquid coexists with a pure fcc crystal of the larger particle, while at high pressures a 1:1 binary crystal of “NaCl” type is the coexisting phase. For both of these systems, we study the structural and dynamical changes as the interface is traversed from bulk crystal to bulk fluid through the calculation of density and diffusion coefficient profiles. It is observed that the total width of the interfacial region is narrower in the “NaCl”/binary fluid interface than in the corresponding lower pressure fcc/binary fluid system.
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