1.6 KiB
Dislocation
There are various options for creating dislocations. These are listed below.
dislgen
-dislgen [ijk] [hkl] x y z burgers char_angle poisson
This options adds an arbitrarily oriented dislocation into your model based on user inputs using the volterra displacement fields. The options are below
[ijk] - The vector for the line direction
[hkl] - The vector for the slip plane
burgers - The magnitude of the burgers vector for the dislocation to be inserted
x y z - The position of the dislocation centroid
char_angle - Character angle of the dislocation (0 is screw and 90 is edge)
poisson - Poisson's ratio used for the displacement field.
disloop
-disloop loop_normal radius x y z bx by bz poisson
This option imposes the displacement field for a dislocation in order to create a loop. This loop is unstable and will close if stress isn't applied.
loop_normal - The box dimension which defines the normal to the loop plane. As of now this dimension must be a close packed direction, meaning that for fcc a box dimension has to be of the (111) family of planes. Either x, y, or z.
radius - The radius of the loop in Angstroms.
x y z - The centroid of the loop.
bx by bz - The burgers vector for the dislocation
poisson - Poisson ratio for continuum solution
vacancy disloop
-vacancydisloop loop_normal radius x y z
This option creates a circular planar vacancy cluster of radius radius normal to the loop_normal centered on position x y z. Upon relaxing or energy minimization this cluster should become a prismatic dislocation loop.