having problem with Zope-Ti-Al-2003.eam .alloy potential file

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1

Hi

I am trying to simulate Ti_Al alloy using eam potential file
(Zope-Ti-Al-2003.eam.alloy downloaded from
http://www.ctcms.nist.gov/potentials). the first section is about Ti
and the information provided at 6th line is:"22 0.4786700000E+02
0.4148000000E+01 fcc".
The problem is that based on data presented at reference paper, this
potential file is based on Ti with hcp lattice (Ti lattice under 800
C) with a lattice constant of 2.95 A. So should I change the data in
potential file to hcp and it's just a mistake? Or would it make
problems?

Sincerely yours,
Azade Yazdan

2

Hi

I am trying to simulate Ti_Al alloy using eam potential file
(Zope-Ti-Al-2003.eam.alloy downloaded from
http://www.ctcms.nist.gov/potentials). the first section is about Ti
and the information provided at 6th line is:"22 0.4786700000E+02
0.4148000000E+01 fcc".
The problem is that based on data presented at reference paper, this
potential file is based on Ti with hcp lattice (Ti lattice under 800
C) with a lattice constant of 2.95 A. So should I change the data in
potential file to hcp and it's just a mistake? Or would it make
problems?

please choose the forum for your questions more carefully. your
question has extremely little to do with LAMMPS. the proper place to
inquire would be the person maintaining the potential database that
you downloaded it from.

axel.

3

I don’t think you need to worry about it, as this line is read but not used at all by lammps, except the mass.