Dear Christopher,

Thanks for bringing this one up. It is remarkable that this aspect is not as much discussed

in literature as you have pointed out. Especially for those interested in multiscale modeling, it is important to remember the underlying boundary conditions and its effects on dislocation dynamics for example.

I was wondering though if you could also comment if for determining properties of individual dislocations like an Peierls stress of edge dislocation, if it is sufficient to use periodic boundary conditions along the dislocation line direction only?

Because once you introduce an edge dislocation or say a mixed dislocation it would result in a step on the surface of the crystal. If one has a sufficiently large box, would the Peierls stress be reliable?

-Thanks