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Journal of Chemical Physics / Volume 123 / Issue 16 / ARTICLES / Theoretical Methods and Algorithms

J. Chem. Phys. 123, 164109 (2005); http://dx.doi.org/10.1063/1.2064607 (4 pages)

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

H. Zhou1, R. Feng1, D. J. Diestler2, and X. C. Zeng3

1Department of Engineering Mechanics, University of Nebraska-Lincoln, Lincoln, Nebraska 68588
2Department of Agronomy and Horticulture, University of Nebraska-Lincoln, Lincoln, Nebraska 68583
3Department of Chemistry, University of Nebraska-Lincoln, Lincoln, Nebraska 68588

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(Received 19 July 2005; accepted 22 August 2005; published online 27 October 2005)

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.

© 2005 American Institute of Physics

Article Outline

  1. INTRODUCTION
  2. BENCHMARK SYSTEM
  3. FREE-ENERGY FUNCTIONAL METHOD
  4. RESULTS AND DISCUSSION

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KEYWORDS and PACS

Keywords

free energy, Lennard-Jones potential

PACS

  • 65.40.G-

    Other thermodynamical quantities

ARTICLE DATA

Digital Object Identifier
http://dx.doi.org/10.1063/1.2064607

PUBLICATION DATA

ISSN

0021-9606 (print)  
1089-7690 (online)

Publisher

$abstract.society.value is a Member of CrossRef American Institute of Physics

For access to fully linked references, you need to log in.
    D. J. Diestler, Phys. Rev. B 66, 184104 (2002).


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