Coarse-grained free-energy-functional treatment of quasistatic multiscale processes in heterogeneous materials

J Chem Phys. 2005 Oct 22;123(16):164109. doi: 10.1063/1.2064607.

Abstract

A new treatment of quasistatic (reversible) multiscale processes in heterogeneous materials at nonzero temperature is presented. The system is coarse grained by means of a finite-element mesh. The coarse-grained free-energy functional (of the positions of the nodes of the mesh) appropriate to the thermodynamic-state variables controlled in the relevant process is minimized. Tests of the new procedure on a Lennard-Jonesium crystal yield thermomechanical properties in good agreement with the "exact" atomistic results.