Dear LAMMPS developers,
I am trying to run an MD simulation for NiTi alloy. I am using an EAM
Finnis-Sinclair type potential taken from literature. However during
thermal equilibration the atoms start to move out of the box. Also the
pressure in thermo ouput is quite high. I am not sure whether the
problem lies with the eam.fs file that I created or with the lattice
structure. I am specifying the lattice and potential in input file as
follows:
lattice bcc 3.02
region box1 block 0 40.0 0 25.0 0 10
create_box 2 box1
create_atoms 2 region box1 basis 1 1
pair_style eam/fs
pair_coeff * * NiTi.eam.fs Ti Ni
The Ti atoms are at the corners while the Ni atoms are at the center of
the BCC structure. Is this correct then?
I am also attaching the EAM potential file. This potential is supposed to
work at 0 K. It will also help if NiTi potential in some other format is
available.
Thanking you,
Arkaprabha
NiTi.eam.fs (318 KB)