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[lammps-users] DLC film quench
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[lammps-users] DLC film quench


From: "詹胜鹏" <sp_zhan@...414...>
Date: Tue, 11 Jul 2017 23:05:05 +0800

Dear all,

I want to build coating of DLC(Diamond-like carbon) on the  surface of Fe by the method of quench.  The three kinds of zone are included in substrate of Fe(fix layer, thermostat layer and newtoian layer), the eam/fs and rebo was described interaction for Fe-C, Fe-Fe,C-C. however, when I run my script, the atom of thermostat_layer fluctuation is too big,even blown up in the box, the May I ask if there method to slove this problems 



Thank you very much!
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pair_style      hybrid/overlay eam/fs rebo
pair_coeff      * * eam/fs FeC_Hepburn.eam.fs Fe Fe Fe C
pair_coeff      * * rebo CH.airebo NULL NULL NULL C

velocity        thermostat_layer create 300.0 5812775 mom yes rot yes dist gaussian units box
compute         newTemp thermostat_layer temp

fix             1 thermostat_layer nvt temp 300 300 0.1
fix             2 boundary_layer setforce 0.0 0.0 0.0
velocity        boundary_layer set 0 0 0 units box
fix             5 all wall/reflect zhi EDGE

thermo          100
timestep        0.001
reset_timestep  0
thermo_style    custom step temp press pe ke etotal pzz vol
run 10000
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