Creating a B2 NiTi lattice (BCC structure)

Hi Aidan,

Thank you for the comments.

(1) There’s one more thing. Atomic number for Ni is 28 which in the potential file is put as 29. Do I need to correct it as well ? I am not sure if changing the constants there is ok or not. The embedding energy, electron density and interatomic potential values that follow in columns - are they generated based on the constants listed ? In that case, merely changing the number would not do much good, I guess.

(2) Extracting lattice constants for Ni and Ti separately is a great idea ( to check the potential). However, keeping in mind that Ni, Ti and NiTi have fcc, hcp and bcc crystals respectively, is it supposed to give me realistic measures for lattice parameter ? (I did it and I am not getting Ni or Ti lattice constants separately)



(1) That file is not part of LAMMPS. Maybe you should ask the person
you got it from.

(2) Same as as (1)