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Re: [lammps-users] Assigning BornMayer potential+ ZBL potential
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Re: [lammps-users] Assigning BornMayer potential+ ZBL potential


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Sat, 24 Jun 2017 13:05:22 -0400



On Fri, Jun 23, 2017 at 2:54 PM, Meral Sharkas via lammps-users <lammps-users@lists.sourceforge.net> wrote:
Dear Lammps users,

I am new in the molecular dynamics field, I am trying to simulate radiation damage in Zircon (ZrSiO4). I am facing issues in assigning the potential in LAMMPS. According to the literature, the potential is a Born Mayer potential, coulombic part and the Born mayer potential is joined smoothly to a repulsive ziegler Biersack Littmark (ZBL) for very short range interactions.

My questions please are:

1-Is this type of potential expressed by "Hybrid overlay style" in LAMMPS? if Not; how can I join the ZBL to Born Mayer potential?

​pair style hybrid/overlay will just add potentials.​
so ​you either have to program a custom ​pair style or generate (and test) tables for pair style table and overlay then with a suitable coulomb style.

 
2- As per the literature, potential parameters are for Si-O , Zr-O and O-O, and when I add the coefficients for these pairs, I have an error "All pair coeff are not set", so is there a missing information i should I add to lammps?

​yes. you have no Si-Zr parameters​. if they are not supposed to interact (or come near each other), you can just choose parameters resulting in zero potential energy.


​axel.​

 

I hope you can guide me..

Thank you in advance..

Regards

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--
Dr. Axel Kohlmeyer  akohlmey@...12...24...  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.