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

H. Zhou, R. Feng, D. J. Diestler, X. C. Zeng

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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.

Original languageEnglish (US)
Article number164109
JournalJournal of Chemical Physics
Volume123
Issue number16
DOIs
Publication statusPublished - Nov 7 2005

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ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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