Creating a B2 NiTi lattice (BCC structure)

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1

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)

Thanks,

Piyas

2

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

(2) Same as as (1)