Face-centered cubic periodic boundary conditions

Figure 3 shows the time-dependence of various temperatures for an example simulation of an elastic-plastic shock in the [110] direction in an approximately cubic perfect 25688 atom face centered cubic Lennard-Jones crystal. This computational cell size is large enough to prevent artificial influence of the periodic boundary conditions on the deformation mechanisms inside the computational cell. [13] In terms of the standard Lennard-Jones... 

Fig. 4. Snapshot from a simulation at room temperature of 259 water molecules, one 1 ion and 4 non-mobile layers of a face-centered cubic mercury crystal with (111) surface structure. Only the basic cell is shown periodic boundary conditions are applied in the x and y directions only.

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