Commun. Comput. Phys., 15 (2014), pp. 179-205.


Peridynamic State-Based Models and the Embedded-Atom Model

Pablo Seleson 1*, Michael L. Parks 2, Max Gunzburger 3

1 Institute for Computational Engineering and Sciences, 201 East 24th St, Stop C0200, Austin, Texas 78712-1229, USA.
2 Sandia National Laboratories, Computing Research Center, P.O. Box 5800, MS 1320, Albuquerque, NM 87185-1320, USA.
3 Department of Scientific Computing, 400 Dirac Science Library, Florida State University, Tallahassee, FL 32306-4120, USA.

Received 8 December 2011; Accepted (in revised version) 30 April 2013
Available online 15 August 2013
doi:10.4208/cicp.081211.300413a

Abstract

We investigate connections between nonlocal continuum models and molecular dynamics. A continuous upscaling of molecular dynamics models of the form of the embedded-atom model is presented, providing means for simulating molecular dynamics systems at greatly reduced cost. Results are presented for structured and structureless material models, supported by computational experiments. The nonlocal continuum models are shown to be instances of the state-based peridynamics theory. Connections relating multibody peridynamic models and upscaled nonlocal continuum models are derived.

AMS subject classifications: 45K05, 70F10, 74H15
PACS: 46.15.-x, 02.30.Rz, 46.40.Cd, 34.20.Cf
Key words: Peridynamics, multibody potentials, embedded-atom, molecular dynamics.

*Corresponding author.
Email: seleson@ices.utexas.edu (P. Seleson), mlparks@sandia.gov (M. L. Parks), gunzburg@fsu.edu (M. Gunzburger)
 

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