Hi,
I have attempted various methods of applying shear to a 3D simulation cell containing a dislocation dipole, and/or a single dislocation with a free surface.
No matter which method is applied (see the following detailed overview of methods), I find that the stress inverts periodically!?! In-plane shear stresses (τyz & τxy ) seem to interact.
You can see a simple example of my approaches and the inversion effect at the link:
https://drive.google.com/file/d/0B2_Hf1VNpOkpTmJoUWxwMHpmNlk/view?usp=sharing
To provide some context, I provide the following details.
Sorry for the wall of text which follows:
This does not occur as the dislocation crosses the periodic boundary, but rather what happens is the two complimentary shear components interact.
I evaluate the stress with respect to both the total volume and just the shear stress on the mobile atoms (i.e., sum of stress/atom of τyz & τxy components of mobile atoms only, divided by the approximate volume of the region containing mobile atoms).
I use zero normal displacement boundary conditions on the shear boundary layer, and periodic boundaries in the in-plane dimensions.
Shear is applied via several methods:
-
Equal and opposite velocity applied to top and bottom layers (i.e., velocity topLayer set 1.0 0.0 NULL
velocity botLayer set 1.0 0.0 NULL -
Velocity only applied to top layer
velocity topLayer set 1.0 0.0 NULL
velocity botLayer set NULL 0.0 NULL
- Force added to layers
velocity topLayer set NULL 0.0 NULL
velocity botLayer set NULL 0.0 NULL
fix addForceTop topLayer addforce 1.0 0.0 0.0
fix addForceBot botLayer addforce 1.0 0.0 0.0
- Setforce method
velocity topLayer set NULL 0.0 NULL
velocity botLayer set NULL 0.0 NULL
fix addForceTop topLayer setforce 1.0 0.0 0.0
fix addForceBot botLayer setforce 1.0 0.0 0.0
in all cases I use the following constraints:
fix nve BoundaryAtoms nve
fix nvt mobile nvt temp 300 300 100