lammps Si原子轰击石墨烯in文件

units metal
dimension 3
processors * * *
boundary p p f
atom_style atomic
neighbor 3.0 bin
neigh_modify every 1 delay 0 check yes one 10000

region target block -25 25 -25 25 -1.7 1.7 units box

region ion1 sphere 0.0 0.0 40.0 1.46 units box

region py block -25 25 23 25 -1.7 1.7 units box
region ny block -25 25 -25 -23 -1.7 1.7 units box
region nx block -25 -23 -23 23 -1.7 1.7 units box
region px block 23 25 -23 23 -1.7 1.7 units box

region boundary union 4 py ny px nx units box
region domain block -30.0 30.0 -30.0 30.0 -200.0 80.0 units box
create_box 2 domain

lattice custom 1.0 a1 2.46 0.0 0.0 a2 0.0 4.26 0.0 a3 0.0 0.0 3.0 &
basis 0.0 0.0 0.0 &
basis 0.5 0.166******** 0.0 &
basis 0.5 0.5 0.0 &
basis 0.0 0.66666666667 0.0

create_atoms 1 region target
create_atoms 2 region ion1


mass 1 12.01
mass 2 28.08

group domain region domain
group target region target
group ion1 region ion1

group boundary region boundary

pair_style hybrid/overlay tersoff/zbl airebo 3.4
pair_coeff * * tersoff/zbl SiC.tersoff.zbl C Si
pair_coeff * * airebo CH.airebo C C


timestep 0.00001
velocity all create 20.0 123 loop all
velocity boundary set 0.0 0.0 0.0
fix 1 boundary setforce 0.0 0.0 0.0
min_style sd
minimize 1.0-8 1.0e-8 1000 1000
thermo 100

fix 2 all temp/berendsen 20.0 300.0 0.001
run 10000
unfix 2
fix 3 all temp/berendsen 300.0 300.0 0.001
run 10000
unfix 3


velocity ion1 set 0.0 0.0 -261.1569 units box

fix 4 all nve

thermo 100
thermo_modify lost ignore
compute 1 all ke/atom
compute 2 all pe/atom
dump 1 all custom 50 dump.txt id type x y z vx vy vz c_1 c_2



run 80000