Implementation of Shifted Periodic Boundary Conditions in the Large-Scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) Software

Report No. ARL-TN-0687
Authors: N Scott Weingarten; James P Larentzos
Date/Pages: August 2015; 26 pages
Abstract: To observe screw dislocation motion on an infinite glide plane in atomistic simulations, shifted periodic boundary conditions (sPBC) must be utilized. We have implemented this capability in the Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) software application code for use in classical molecular dynamics (MD) simulations. This report presents the justification for utilizing sPBC, followed by a description of the implementation methodology. Dislocation velocities as a function of applied stress are obtained for screw dislocations in aluminum (Al) at a temperature of 300 K, and compared to prior results to verify our implementation.
Distribution: Approved for public release
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Last Update / Reviewed: August 1, 2015