Published Research - Department of Chemistry


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Published by American Institute of Physics. J. Chem. Physics 123, 164109 2005. ©2005 American Institute of Physics. Permission to use.


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.

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