[lammps-users] thin film deposition

processors 5 2 1

units metal

boundary p p f

atom_style atomic

variable x equal 5.19294/3.18

variable y universe 3.18

lattice custom $y a1 0.5 -0.866025 0.0 a2 0.5 0.866025 0.0 a3 0.0 0.0 $x basis 0.33333333 0.66666667 0.1252 basis 0.66666667 0.33333333 0.625 basis 0.33333333 0.66666667 0.5 basis 0.66666667 0.33333333 0.0

region space block 0.0 20.0 0.0 12.0 0.0 15.0

create_box 2 space

create_atoms 2 region space basis 1 1 basis 2 1 basis 3 2 basis 4 2

region vacuum block 0.0 20.0 0.0 12.0 0.0 9.9

delete_atoms region vacuum

mass 2 69.723

mass 1 14.00674

pair_style tersoff

pair_coeff * * GaN.tersoff N Ga

region r_adatom block 0.0 20.0 0.0 12.0 0.0 5.0

region r_surf block 0.0 20.0 0.0 12.0 9.9 11.9

region r_heat block 0.0 20.0 0.0 12.0 11.9 13.9

region r_fix block 0.0 20.0 0.0 12.0 13.9 15.1

group g_depo type 1 2

group g_surf region r_surf

group g_heat region r_heat

group g_fix region r_fix

group Film union g_depo g_surf g_heat

compute GaN_temp Film temp

compute_modify GaN_temp dynamic yes

fix 1 all nvt 300 300 100

fix 2 g_fix setforce 0.0 0.0 0.0

fix 3 g_heat temp/rescale 100 300 300 1.0 1.0

fix 4 g_depo deposit 460 2 5000 430392 region r_adatom units box vz 5.2564 5.2564

fix 5 g_depo deposit 460 1 5000 343443 region r_adatom units box vz 11.7274 11.7274

timestep 0.001

thermo 1000

thermo_modify temp GaN_temp lost ignore norm yes

dump mydump all custom 5000 1ML_*.atom type x y z tag

run 2310000

unfix 4

unfix 5

write_restart restart.1MLGaN

I used tersoff potential of GaN to study the thin film deposition behavior in this script. Structure of substrate is the Ga terminated GaN(0001)(Wurtzite). Ga and N atom with 0.1 eV incident energy, simultaneously, are deposited on the substrate at 300 K. I would like to verify whether this script is suitable for studying the thin film deposition for GaN system

I doubt if anyone has the time to examine a complicated
script and tell you whether the physics is all right. You're
better off to try it out and post questions if you have unexpected
problems.

Steve