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doi:10.1016/j.cpc.2008.06.011    
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Copyright © 2008 Elsevier B.V. All rights reserved.

Implementing peridynamics within a molecular dynamics code

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Michael L. Parksa, Corresponding Author Contact Information, 1, E-mail The Corresponding Author, Richard B. Lehoucqa, 1, Steven J. Plimptonb, 1 and Stewart A. Sillingc, 1

aApplied Mathematics and Applications, Sandia National Laboratories, P.O. Box 5800, MS 1320, Albuquerque, NM 87185, USA

bScalable Algorithms, Sandia National Laboratories, P.O. Box 5800, MS 1316, Albuquerque, NM 87185, USA

cMultiscale Dynamic Materials Modeling, Sandia National Laboratories, P.O. Box 5800, MS 1322, Albuquerque, NM 87185, USA


Received 23 January 2008; 
revised 13 June 2008; 
accepted 18 June 2008. 
Available online 26 June 2008.

Abstract

Peridynamics (PD) is a continuum theory that employs a nonlocal model to describe material properties. In this context, nonlocal means that continuum points separated by a finite distance may exert force upon each other. A meshless method results when PD is discretized with material behavior approximated as a collection of interacting particles. This paper describes how PD can be implemented within a molecular dynamics (MD) framework, and provides details of an efficient implementation. This adds a computational mechanics capability to an MD code, enabling simulations at mesoscopic or even macroscopic length and time scales.

Keywords: Multiscale; Molecular dynamics; Peridynamics; Continuum mechanics; Parallel computing

PACS classification codes: 02.70.Ns; 02.70.Rr; 05.10.-a; 31.15.Qg; 62.20.Dc; 63.20.-e

Article Outline

1. Introduction
2. Peridynamics
3. Inter-particle forces used in peridynamics
3.1. Prototype Microelastic Brittle (PMB) materials
3.2. Short-range forces
3.3. The discrete equation of motion
4. Implementation of PD in LAMMPS
5. Numerical experiments
6. Conclusions
Acknowledgements
References




Corresponding Author Contact InformationCorresponding author.
1 Sandia is a multiprogram laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the United States Department of Energy under contract DE-AC04-94AL85000.

 
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