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Simulations of melting in an hcp lattice Joan Adler, Pavel Bavli and Emil Polturak

Summary: Simulations of melting in an hcp lattice
Joan Adler, Pavel Bavli and Emil Polturak
Physics Department, Technion IIT, Haifa, Israel,32000
Background: Melting is an everyday phenomenon whose explanation on an
atomic scale has been in need of clarification. Adler, Polturak, Kanigel and
Sorkin carried out studies of bulk and surface melting on several cubic
lattices. Sorkin et al. suggested that the Born criterion (melting is caused by
a mechanical instability due to softening of the shear moduli) can be extended
to surface melting. Are these conclusions also valid for the non-Bravais hcp
system? The absence of superheating of solids hints that their melting begins
at a free surface. The formation of a thin liquid surface layer, which is
observed experimentally, eliminates the barrier for nucleation of the liquid
phase. Some claim that this phenomenon resembles wetting of the solid by its
own melt.
Methods: We have made Molecular Dynamics simulations of magnesium
both in the bulk and with surfaces in the three main hcp facet directions.
Rather large samples were needed and thus an MPI parallel code was
written. Excellent parallel speedup was obtained. Atomistic visualizations with
Aviz were employed, both in the debugging phase and in order to understand
the melting process.


Source: Adler, Joan - Physics Department, Technion, Israel Institute of Technology


Collections: Physics