Dear all,
I´m trying to model different grain boundaries with lammps. I found a lot tutorials on the internet doing this. I have two regions with each different lattice orientation. My question is how can I investigate different misorientation angles. Should I use the displace_atoms command to rotate the different layers?
Do you have any suggestions?
Best Regards,
Phil
here is a example code:
# ------------------------ INITIALIZATION ----------------------------
units metal
dimension 3
boundary p p p
atom_style atomic
atom_modify map array
variable latparam equal 4.032
variable sizepara equal 51.0
variable sizeupper equal 25.50
variable sizelower equal 24.50
# ----------------------- ATOM DEFINITION ----------------------------
lattice fcc \{latparam\}
region whole block 0 50 0 {sizepara} 0 50 units box
create_box 2 whole
region lower block INF INF INF \{sizelower\} INF INF units box
lattice fcc {latparam} orient x 0 3 -1 orient y 0 1 3 orient z 1 0 0
create_atoms 2 region lower
region upper block INF INF \{sizeupper\} INF INF INF units box
lattice fcc {latparam} orient x 0 3 1 orient y 0 -1 3 orient z 1 0 0
create_atoms 1 region upper
group upper type 1
group lower type 2
# ------------------------ FORCE FIELDS ------------------------------
pair_style eam
pair_coeff * * Al_jnp.eam
displace_atoms upper rotate 0 0 0 0 0 1 5
displace_atoms lower rotate 0 0 0 0 0 1 -5
dump 1 all atom 1 dump.tensile
run 1