Implementing peridynamics within a molecular dynamics code

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. Key words: multiscale, molecular dynamics, peridynamics, continuum mechanics, parallel computing

• Type: Journal
• Year: 2008
• Where: CPHYSICS
• Authors: Michael L. Parks, Richard B. Lehoucq, Steven J. Plimpton, Stewart A. Silling
• Keywords: Continuum Theory, CPHYSICS 2008, Molecular Dynamics, Nonlocal Model