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LAMMPS讲解29-铁表面镀碳膜-a toy case铁表面镀碳膜，一个简单的示例。 in文件如下 # ----------------- Init Section -----------------
boundary p p p neighbor 3.0 bin neigh_modify every 1 delay 0 check yes atom_style atomic units metal pair_style tersoff/zbl
# ----------------- Atom Definition Section ----------------- lattice bcc 2.855324 region box block 0 10 0 10 0 20 create_box 2 box region Fe block 0 10 0 10 0 4 create_atoms 1 region Fe
# ----------------- Run Section -----------------
pair_coeff * * FeC.tersoff.zbl Fe C
mass 1 55.845 mass 2 12.011
group Fe type 1 group C type 2 region fix block INF INF INF INF INF 1 group fix region fix group Femove subtract Fe fix
timestep 0.002 region dep block 0.5 28 0.5 28 25 56 units box fix dep C deposit 2000 2 100 4564456 region dep attempt 100 near 3.0 vz -1.0 -0.1 units box compute myT C temp compute_modify myT dynamic/dof yes variable Cd atom "type==2" group Cd dynamic all var Cd variable nC equal count(Cd) velocity Femove create 300 372748 rot yes dist gaussian loop local thermo 100 thermo_style custom step temp v_nC thermo_modify temp myT flush yes lost ignore
fix blnc all balance 1000 1.05 shift xyz 10 1.05 dump mydump all custom 1000 dump.lammpstrj id type mass x y z
fix fxnvt1 C nve fix fxnvt2 Femove nvt temp 300 300 0.2
run 200000 write_data equ.data write_restart restart.equ
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