zbl no interaction

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1

Hello,

I have the following in my script to describe collision of D atom with Be substrate:

mass 1 9.0 #Beryllium
mass 2 2.0 #D

pair_style hybrid/overlay zbl 1.0 5.0 eam/fs
pair_coeff * * eam/fs Be.eam.fs Be NULL
#for zbl potential Z_Be Z_D
pair_coeff 1 2 zbl 4.0 1.0
pair_coeff 2 2 zbl 1.0 1.0

neighbor 2.0 bin
neigh_modify every 1 delay 0 check yes

However, there is no interaction between D projectile with the substrate. Reducing time step does not do any good. Do I miss something about LAMMPS syntax or zbl parameters are not correct for the simulation?

Evgeny

2

Hello,

I have the following in my script to describe collision of D atom with Be
substrate:

mass 1 9.0 #Beryllium
mass 2 2.0 #D

pair_style hybrid/overlay zbl 1.0 5.0 eam/fs
pair_coeff * * eam/fs Be.eam.fs Be NULL
#for zbl potential Z_Be Z_D
pair_coeff 1 2 zbl 4.0 1.0
pair_coeff 2 2 zbl 1.0 1.0

neighbor 2.0 bin
neigh_modify every 1 delay 0 check yes

However, there is no interaction between D projectile with the substrate.
Reducing time step does not do any good. Do I miss something about LAMMPS
syntax or zbl parameters are not correct for the simulation?

​or perhaps the projectile is moving too fast?

you can always verify, if the specific potential makes sense, by using the
pair_write command and then plotting the potential energy curve and
comparing it to plots from literature or potentials you know well.

axel.​

3

This looks fine to me. I suspect the problem is simply that the Be-D collision cross section is so small that you D atoms are passing through.

Aidan