Chemistry, Department of: Faculty Series
Xiao Cheng Zeng Publications
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Document Type
Article
Date of this Version
10-1-2005
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.
Comments
Published by American Institute of Physics. J. Chem. Physics 123, 164109 2005. ©2005 American Institute of Physics. Permission to use. http://jcp.aip.org/.