inquire of the periodic boundary coundition

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1

Dear Producer

I am trying to do grain boundary simulation with periodic boundary conditions in 3D but I got a problem is that when I apply translation between the two grains, to make sure the two grain boundaries identical the boundaries in the perpendicular direction are shifted. Hence I need a shifted grain boundary condition. Could you please give me some suggestions on how to achieve this?

Best wishes,
Yaoshu Xie

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Not sure what you mean by shifted BC. If you form a GB from a bicrystal, e.g. a simple tilt boundary,
the usual way to model it is either

a) periodic in all 3 dims, which means you are really simualting a system with 2 boundaries, i.e. ABABAB… in an infinite sense
b) non-perioidc boundaries in the perp direction, far enough from the boundary to not affect it

Steve