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Last update Sep 16, 2012.Most of these effort has been supported by the National Science Foundation.  

I have written the following code in Fortran 90 for the projects on coarse-graining molecular models.

elast_crack.f90

Anisotropic Elastic Field for an elliptical crack. The code is based on the analytical solution obtained by Sih and Liebowitz (1968). One needs to specify the elastic parameters (when a different orientation is used, they have to be adjusted), and the position relative to the crack tip.
Click here for the Fortran 90 code.

elast_disloc.f90

Anisotropic Elastic Field for an edge dislocation. The code is based on the analytical solution obtained by the Stroh formalism (Stroh, 1968). The complete expressions can be found in the classical book of Ting (Anisotropic Elasticity: Theory And Applications). One needs to specify the elastic parameters, the Burgers vector, and position relative to the dislocation core.
Click here for the Fortran 90 code. You need to pre-compute the parameters for your system.

aeg.f90; lsg.f90

The Green's functions of the anisotropic elastostatics model, based on the algorithm of Barnett (1972); and the lattice statics Green's functions, which is computed with an integration over the first Brillouin zone. The codes were tested for iron and aluminum system.
The MATLAB code aeg.m , PA.m , eikjl.m , cheq.m .

crack0.f90; crack1.f90

Atomsitic simulation of brittle cracks with rigid and absorbing boundary conditions. The system is iron-alpha. The details are described in the paper (Li 2009) .

dd0.f90; dd1.f90

Atomsitic simulation of a single edge dislocation with rigid and absorbing boundary conditions. The system is iron-alpha. The details are described in the paper (Li 2009) .

ldg.f90

The lattice dynamics Green's functions for a given frequency, the imaginary part of which is computed with an integration over the first Brillouin zone. The real part is reconstructed by Kramer-Kronig relation. The codes were tested for iron-alpha systems.
Click here for the Fortran 90 code.