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