Problems with the modification on the potentials/NiAlH_jea.eam.alloy file

Dear all,

I’m trying to do some modification on the tabulated values in the potentials/NiAlH_jea.eam.alloy file recently. However, according to the refereed paper (James E Angelo, Neville R Moody, Michael I Baskes “Trapping of hydrogen to lattice defects in nickel”, Modelling and Simulation in Materials Science & Engineering, vol. 3, pp. 289-307 (1995)), I could not get the tabulated values that are accordant with the values in NiAlH_jea.eam.alloy file with the offered equations. Is there any adjustments have been made for this potential function? Or could anyone tell me how to get these tabulated values? Thank you.

Chunyang Miao

I don't know why that would be if it is a standard EAM alloy
formatted file (setfl file in original EAM lingo). You can also
look at the eam/fs option in LAMMPS which has a more general
file format for alloy interactions.


Dear Steve,
Thank you so much for your reply. I think I have found the answer for this problem. The authors of refereed paper have another comment paper, in which they did some modifications on parts of equations and parameters. According to the new equations and parameters, I got the agreeable tabulated values. Thanks for your attention.