Thank you Axel for your help,
So after looking further in the literature I found that the function governing the system can be described as :
V®=F® VBm® + (1- F®) VZbl®
VBm : Bornmayer Potential
VZbl: Ziegler Biersack potential
So I just want to confirm that I understood correctly how to create the tabulated potential please. Should i generate a code to evaluate the potential energy for each pair of atoms (ex: Zr-O, Zr-Zr)…etc for different “r” by substituting in the mentioned above relation and then use pair_style table to assign the potential to lammps and then use pair write to check on the evaluated potential?
Also will each pair of atoms have a separated potential file or the whole potential of the system will be in the same file?
I apologize if it is a vague question, I am just trying to get through this field from scratch
Thanks in advance
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.