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


From: "Thompson, Aidan" <athomps@...3...>
Date: Tue, 27 Jun 2017 16:32:53 +0000

There are many, many ways to "smoothly" join potentials together. hybrid/overlay does not do that, it justs adds the potentials together everywhere. A specific example of splicing in LAMMPS is Tersoff with ZBL:

 

http://lammps.sandia.gov/doc/pair_tersoff_zbl.html

 

As Axel said, you could follow a similar procedure to construct your own two-body potentials and force functions, and provide them to LAMMPS using the table pair style.

 

Aidan

 

 

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


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