3
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I am trying to set up a LAMMPS simulation for depositing graphene on a nickel substrate. I am using ReaxFF forcefield. However, the carbon atoms just pass through the nickel atoms. Can anyone help me with this? This is the link to my input file:


# sample surface deposition script for atoms

units       real
atom_style      full
boundary        p p f

lattice     fcc 4.154
region          box block 0 10 0 10 0 10
create_box      2 box

region      substrate block INF INF INF INF INF 3
create_atoms    1 region substrate

pair_style  reaxff NULL
pair_coeff  * * ffield.reax.FC Ni C
fix 1 all qeq/reaxff 1 0.0 1.0 1.0e-6 reaxff
timestep 0.01
mass        1 58.7
mass            2 12.0

neigh_modify    delay 0
neigh_modify    one 1000

group       addatoms type 2
region          mobile block 0 5 0 5 2 INF
group       mobile region mobile

compute     add addatoms temp
compute_modify  add dynamic/dof yes extra/dof 0

fix     2 addatoms nve
fix     3 mobile temp/berendsen 800.0 800.0 10.0
fix     4 mobile nve

region          slab block 0 5 0 5 8 9
fix     5 addatoms deposit 100 2 100 12345 region slab near 1.0 &
                vz -1.0 -1.0
fix     6 addatoms wall/reflect zhi EDGE

thermo_style    custom step atoms temp epair etotal press
thermo          100
thermo_modify   temp add

dump        1 all atom 10 dump.deposit.atom

#dump       2 all image 50 image.*.jpg type type &
#       axes yes 0.8 0.02 view 80 -30
#dump_modify    2 pad 5

#dump       3 all movie 50 movie.mpg type type &
#       axes yes 0.8 0.02 view 80 -30
#dump_modify    3 pad 5

run             1000
```
$\endgroup$
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  • 2
    $\begingroup$ +1 but why not add your input file so that people can see what you tried? $\endgroup$ Dec 6, 2022 at 14:49
  • $\begingroup$ I have added the link to my input file. $\endgroup$
    – Anish
    Dec 8, 2022 at 5:59
  • $\begingroup$ @NikeDattani Anish has done so $\endgroup$
    – uhoh
    Dec 8, 2022 at 6:05
  • 1
    $\begingroup$ You have created substrate (type 1) "create_atoms 1 region substrate".which line you are introducing graphene? $\endgroup$ Dec 9, 2022 at 12:13
  • 1
    $\begingroup$ I suspect something might be wrong with the * * ffield.reax.FC Ni C file. Are the atomic radii correct and in real units: ``` 10 ! Nr of atoms; cov.r ... C 1.3831 ... ``` $\endgroup$
    – Ardalan
    Jan 22, 2023 at 21:37

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