Molecular dynamics simulations of homogeneous solids using multi-layered structuresF. A. Gilabert and A. Castellanos
Department of Electronics and Electromagnetism, Faculty of Physics, University of Seville Avda. Reina Mercedes s/n, 41012, Seville, Spain, EU
received 19 February 2008; accepted in final form 16 May 2008; published July 2008
published online 11 June 2008
The main goal of this work is to model a homogeneous computer material with well-defined mechanical properties. To carry out the model material, an internal structure arranged in layers with different atom sizes is implemented using a simple interatomic law of Lennard-Jones type (LJ). We show that imposing an appropriate scaling law between the interatomic potentials from different layers, we obtain the same mechanical properties as if the material was homogeneous. Employing this scheme, given a fixed space volume to be occupied by the solid, this structural arrangement allows to decrease drastically (~ 3080%) the required number of atoms as compared with the case of a homogeneous solid, decreasing the computational effort and speeding up calculations. In that respect, this procedure is an analogous to mesh refinements methodologies usually applied in the continuum approaches.
02.70.Ns - Molecular dynamics and particle methods.
34.20.Cf - Interatomic potentials and forces.
62.20.-x - Mechanical properties of solids.
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