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