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. |
|||
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. |
|||
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. |
|||
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. |
|||