Published August 5, 2005
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Finite-Temperature Quasicontinuum: Molecular Dynamics without All the Atoms
Abstract
Using a combination of statistical mechanics and finite-element interpolation, we develop a coarse-grained (CG) alternative to molecular dynamics (MD) for crystalline solids at constant temperature. The new approach is significantly more efficient than MD and generalizes earlier work on the quasicontinuum method. The method is validated by recovering equilibrium properties of single crystal Ni as a function of temperature. CG dynamical simulations of nanoindentation reveal a strong dependence on temperature of the critical stress to nucleate dislocations under the indenter.
Additional Information
©2005 The American Physical Society (Received 9 February 2005; published 5 August 2005) We are grateful to Art Voter, Rob Rudd, Michael Ortiz, Jarek Knap, Bill Curtin, David Rodney, and Noam Bernstein for useful discussions. We gratefully acknowledge the support of CHSSI, CIMMS, MURI, and NSF NIRT. Part of this work was performed under the auspices of the US DOE by University of California, Lawrence Livermore National Laboratory under Contract No. W-7405-Eng-48.Files
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