EAM+ZBL modified potential

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1

I am wanting to modify a EAM potential for Al with the ZBL potential for Al.

I see people in literature they say for radiation damage they modify EAM with ZBL for short range distances. What realistic steps can I take with just eam potential file to have it modify with ZBL?

I suspect there is a fairly systematic way to do this, and would
appreciate being pointed in the right direction. Thankx in advance

EAM+ZBL modified potential - ResearchGate. Available from: https://www.researchgate.net/post/EAM_ZBL_modified_potential3 [accessed May 16, 2016].

2

I am wanting to modify a EAM potential for Al with the ZBL potential for
Al.

I see people in literature they say for radiation damage they modify EAM
with ZBL for short range distances. What realistic steps can I take with
just eam potential file to have it modify with ZBL?

​how EAM is implemented in LAMMPS and what are the expected contents of the
supported EAM ​potential file formats, is described in the EAM
documentation at http://lammps.sandia.gov/doc/pair_eam.html

axel.

I suspect there is a fairly systematic way to do this, and would

3

Appendix-A of the following paper
J. Phys.: Condens. Matter 23 (2011) 355007

describes a systematic way of modifying the “pair potential” part of the EAM potential by connecting it to the ZBL potential over a specified distance using interpolation. The process is referred to as “Stiffening” the potential, because usually the pair part of the EAM potential is not as repulsive as the ZBL potential. Be sure after stiffening the potential to verify that the modified potential does not change the typical parameters (Cohesive energy, bulk modulus, vacancy formation energy, elastic constants, etc).

Best’

Manoj