Comb potential for Copper Oxide

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1

Hello

I would like to know where do the parameters given in the ffield.comb file for Copper and oxygen come from. I first thought that those parameters correspond to the one given in the papers "(Erratum :slight_smile: atomistic simulations of copper oxidation and Cu/Cu2O interfaces using charge-optimized many-body potentials" (PRB), but it seems to me that there are quite few differences although I am not quite sure because the notations are not exactly the same in the ffield.comb file and in that paper.
Is it possible to get a ffield.comb with the parameters corresponding to those of that paper?

Thank you in advance

Emile Maras

2

Hi Maras,

I can assure you the parameters for Cu/Cu2O given in ffield.comb are
same as the *COMB2010* set given in "PRB 84 125308 (2011)" and "PRB
85, 199904(E) (2012)". Difference in numbers and signs are taken care
of within the source code.

Thanks,
Ray