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

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.

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Document Details

Document Type
Technical Report
Publication Date
Aug 01, 2015
Accession Number
ADA623365

Entities

People

  • James P Larentzos
  • N. S. Weingarten

Organizations

  • United States Army Research Laboratory

Tags

Communities of Interest

  • Air Platforms
  • Weapons Technologies

DTIC Thesaurus Topics

  • Aluminum
  • Application Software
  • Boundaries
  • Computer Programs
  • Computers
  • Crystal Structure
  • Dislocations
  • Dynamics
  • Materials
  • Materials Science
  • Military Research
  • Molecular Dynamics
  • Molecular Mechanics Methods
  • Orientation (Direction)
  • Simulations
  • Simulators
  • Two Dimensional

Fields of Study

  • Physics

Readers

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