AN EXTENDED CONTINUUM MECHANICS FORMULATION ENHANCED BY DIRECT COUPLING WITH MOLECULAR DYNAMICS

Document Type: Research Paper

Authors

1 Dept. of Mechanical Engineering, Persian Gulf University, Bushehr, I. R. of Iran

2 School of Mechanical Engineering, College of Engineering, Shiraz University, Shiraz, I. R. of Iran

Abstract

Based on the notion of micro-structure in linear elasticity presented by Mindlin, a new
extended continuum mechanics (ECM) formulation is derived which can be utilized to model the
material behavior at atomic scale. An attempt has been made to present a formulation capable of
producing the molecular dynamics (MD) simulation results with less computational effort. To this
end, some new kinematical variables are defined and some constitutive relations are obtained from
MD. To validate the proposed ECM formulation, it is applied to a properly defined sample
problem and the response is compared with the MD simulation result and the classical continuum
mechanics (CCM) solution.

Keywords