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.
|Original language||English (US)|
|Journal||Journal of Chemical Physics|
|State||Published - 2005|
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry