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


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Tue, 11 Jul 2017 13:06:20 -0400

On Tue, Jul 11, 2017 at 11:05 AM, 詹胜鹏 <sp_zhan@...490...14...> wrote:
> 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!
> ..................
> .................
> 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

hmm.... you are computing C-C interactions twice here. is that intended?

axel.

>
> 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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-- 
Dr. Axel Kohlmeyer  akohlmey@...24...  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.