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


From: Meral Sharkas <eng_meral.sh10@...16...>
Date: Fri, 23 Jun 2017 18:54:55 +0000 (UTC)

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?
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?

I hope you can guide me..

Thank you in advance..

Regards