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Procedia PHYSICS 00 (2010) 15 Procedia Physics

Summary: Procedia PHYSICS 00 (2010) 15
Procedia Physics
Parallel codes for simulating elastic constants and melting in Ar
and Mg
P. Bavli and Joan Adler
Physics Department, Technion-Israel Institute of Technology, Haifa, Israel, 32000
We have studied bulk and surface melting in Ar and Mg, using molecular dynamics codes that
were parallelised with MPI and spatial decomposition. Optimal strategies to obtain the elastic
constants needed to evalute melting temperatures were first found for the simpler cubic system
of Ar and then applied to the non-Bravais HCP Mg system. Excellent speedup was found for a
reasonable number of processors, and values of elastic constants and shear moduli were in good
agreement with experimental measurements.
Keywords: molecular dynamics, elastic constants, melting
1. Introduction
Melting is an everyday phenomenon whose explanation on an atomic scale has been in need
of clarification. Adler, Polturak, Kanigel and Sorkin [1, 2] carried out studies of bulk and surface
melting on several cubic lattices. Sorkin et al. [2] suggested that the Born criterion (melting
is caused by a mechanical instability due to softening of the shear moduli [3]) can be extended
to surface melting. Are these conclusions also valid for the non-Bravais HCP (hexagonal close


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


Collections: Physics