Buckingham-4-range potential

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1

Hi,

I am a new user of lammps, interested in modeling defects in UO2 using lammps.

So far, two types of models have been used to develop potentials for UO2, i.e., rigid ion and core/shell models. I am aware that core/shell model is not implemented in lammps yet. Thus, I am trying to pick the best potential based on rigid ion model. The problem I have now is the recommended potential is a modified Buckingham potential, called Buckingham-4-range potential, with intermediate ranges defined by 5th-degree and 3rd-degree polynomials. I am wondering if it is possible to use this kind of potential with lammps now.

Best wishes
Zhi-Gang Mei

2

Hi,

I am a new user of lammps, interested in modeling defects in UO2 using
lammps.

So far, two types of models have been used to develop potentials for UO2,
i.e., rigid ion and core/shell models. I am aware that core/shell model is
not implemented in lammps yet. Thus, I am trying to pick the best potential
based on rigid ion model. The problem I have now is the recommended
potential is a modified Buckingham potential, called Buckingham-4-range
potential, with intermediate ranges defined by 5th-degree and 3rd-degree
polynomials. I am wondering if it is possible to use this kind of potential
with lammps now.

only if you can tabulate it.

axel.

3

Hi Axel,

Thanks for your immediate reply. I wondered where I can find examples of tabulating the potential and how to set pair-style correspondingly.

Best wishes
Zhi-Gang Mei

4

Hi Axel,

Thanks for your immediate reply. I wondered where I can find examples of
tabulating the potential and how to set pair-style correspondingly.

have you tried the documentation/manual that comes with lammps?

axel.

5

Hi Axel,

Thanks for your immediate reply. I wondered where I can find examples of
tabulating the potential and how to set pair-style correspondingly.

have you tried the documentation/manual that comes with lammps?

also, i would *strongly* recommend to first make some
tests with a potential that *is* supported directly in lammps,
so you get a feeling for how to do this and how to minimize
errors and avoid problems.

cheers,
    axel.

6

See the pair_style table command.

Steve