Atomistic Dislocation Generation

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Purpose

The Atomic Dislocation Generation routine is designed to create single dislocations in atomic systems such that their motion can be studied.

Capabilities
FCC, BCC, HCP, and Diamond materials
Edge dislocations in PAD and cylinder
Screw dislocations in cylinder
Edge dislocations in perfect crystal

Usage

First, you will need to compile the Fortran source code. Download the source file below and save it with a *.f90 extension. Then, compile it with either gfortran or ifort :

gfortran -O3 Dislocation.f90 -o atom-dislocation

or

ifort -O3 Dislocation.f90 -o atom-dislocation
Then simply run it. You may get a deallocation error, but check your directory because it may be fine.
 ./atom-dislocation 

It will prompt you for the relevant quantities:

  • Crystal Structure
  • Material or Lattice Parameter
  • System Size (in units of the lattice vectors)
  • Dislocation Type (Edge or Screw)
  • System Geometry (PAD, Cylinder, or Infinite Crystal)

Source

Download the source here: Media:AtomicDislocation.txt

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