I want to build a periodic stack of Al-Cu nano laminates and then run an atomistic simulation to obtain a relaxed structure using minimize command, but I don`t know what distance should separate these two laminates to get a low initial potential energy, does anyone have a suggestion?
this is my code:
clear
units metal
dimension 3
boundary p p p
atom_style atomic
lattice fcc 4.05
region lower block 0 25 0 25 0 7
lattice fcc 3.615
region upper block 0 28 0 28 8 15
region whole union 2 upper lower
create_box 2 whole
lattice fcc 4.05 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1
create_atoms 1 region lower
lattice fcc 3.615 origin 0 0 0.5 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1
create_atoms 2 region upper
pair_style eam/alloy
pair_coeff * * AlCu.eam.alloy Al Cu
min_style cg
minimize 1e-15 1e-15 5000 5000