Lammps input script for slab generation

LAMMPS
1

I want to generate two crystal slabs of Ni and Zr in one box. After minimization the structure is not coming properly . In Ni end some portion of Zr is present, and after common neighbour analysis some portion belongs to “others”

My code is given below,

echo both
units metal
dimension 3
boundary p p p
atom_style atomic

region simbox block 0 200 0 200 0 200 units box
create_box 2 simbox

lattice fcc 3.52
region Ni_region block 0 100 0 200 0 200 units box
create_atoms 1 region Ni_region units box

lattice custom 3.232 a1 1 0 0 a2 0 1.732050808 0 a3 0 0 1.632993162 basis 0.0 0.0 0.0 basis 0.5 0.5 0 basis 0 0.3333333 0.5 basis 0.5 0.833333 0.5
region Zr_region block 100 200 0 200 0 200 units box
create_atoms 2 region Zr_region units box

mass 1 58.6934 # Ni
mass 2 91.224 # Zr

pair_style eam/alloy
pair_coeff * * CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr_Zhou04.eam.alloy Ni Zr

thermo 10
velocity all create 1073 45827 dist gaussian

minimize 1.0e-12 1.0e-12 1000 10000

thermo_style custom step temp etotal vol press pe ke etotal

dump 1 all custom 5 NiZr_dump_1073K*.lammpstrj id type x y z

fix 1 all npt temp 1073 1073 0.01 iso 0 0 0.1

run 20

#-----SIMULATION DONE-------
print “Simulation complete”

Any suggestion is highly appreciated

2

I have two comments:

  1. this is not a slab since there are no free surfaces, but a periodic crystalline system with two different sections
  2. your box dimensions and are not very well matched with the two lattices. E.g. 100 angstrom are 28.41 units of Ni, 200 angstrom are 35.72 units of Zr in y. Due to periodic boundary conditions, this will create significant strain on your system. The behavior under minimization confirms that.
3

Thank you sir for your response
Then sir pls give some idea how to create crystal with two sections

4

Please see my point 2 and draw the necessary conclusions and make adjustments.