Parallel codes for simulating elastic constants and melting in Ar and Mg | Zendy

P. Bavli | Zendy; Joan Adler | Zendy

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Parallel codes for simulating elastic constants and melting in Ar and Mg

Author(s) -

P. Bavli,

Joan Adler

Publication year - 2010

Publication title -

physics procedia

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.26

H-Index - 61

ISSN - 1875-3892

DOI - 10.1016/j.phpro.2010.08.003

Subject(s) - moduli , molecular dynamics , materials science , speedup , bravais lattice , shear modulus , shear (geology) , thermodynamics , computer science , physics , crystallography , composite material , parallel computing , chemistry , crystal structure , quantum mechanics

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

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