Coarse-grained free-energy-functional treatment of quasistatic multiscale processes in heterogeneous materials.
نویسندگان
چکیده
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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ورودعنوان ژورنال:
- The Journal of chemical physics
دوره 123 16 شماره
صفحات -
تاریخ انتشار 2005