Large-Scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) Simulations of the Molecular Crystal alphaRDX
ARMY RESEARCH LAB ABERDEEN PROVING GROUND MD COMPUTATIONAL AND INFORMATION SCIENCES DIRECTORATE
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This reference manual provides instructions for determining atomistic material properties important for modeling dislocations in the energetic molecular crystal RDX using the Large-Scale AtomicMolecular Massively Parallel Simulator LAMMPS molecular dynamics simulator. Detailed procedures are provided by describing LAMMPS input files and Linux shell scripts used for determining material properties such as elastic constants, minimized crystal structures from various loading conditions and generalized stacking fault energy surfaces of the minimized structures. Detailed descriptions of Matlab scripts are also provided for post-processing the simulation data. These procedures are well suited to molecular crystals where steric interactions across the slip plane can impede dislocation motion. All LAMMPS input and output files, shell scripts, and Matlab files for post-processing are available for download at httpsarlpartners2.arl.army.milhsaiprojectsmesoscalefilesLAMMPSRDXGSFsurf.tar.gz.
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