Large-Scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) Simulations of the Molecular Crystal alphaRDX

Abstract

This reference manual provides instructions for determining atomistic material properties important for modeling dislocations in the energetic molecular crystal RDX using the Large-Scale Atomic/Molecular 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: https://arlpartners2.arl.army.mil/hsai/projects/mesoscale/files/LAMMPS_RDX_GSFsurf.tar.gz.

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Document Details

Document Type
Technical Report
Publication Date
Aug 01, 2013
Accession Number
ADA585858

Entities

People

  • Lynn B. Munday
  • Peter W. Chung

Organizations

  • United States Army Research Laboratory

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Computational Science
  • Computers
  • Crystal Lattices
  • Crystal Structure
  • Crystals
  • Dislocations
  • Dynamics
  • Equations
  • Equations Of Motion
  • Materials
  • Molecular Dynamics
  • Molecular Mechanics Methods
  • Phase Transformations
  • Shear Stresses
  • Shell Scripts
  • Simulations
  • Simulators

Readers

  • Computational Fluid Dynamics (CFD)
  • Database Systems and Applications
  • Materials Science and Engineering.