LAMMPS Capability Al2O3 Potential

Dear LAMMPS-users Group,

I'm attempting to build a model for alumina and had a question regarding LAMMPS capability. I'm planning on using Vashishta's three-body interaction potential (Literature Attached) but came across some previous users group posts regarding LAMMPS and potentials that must maintain a dynamically updated list of three body interactions (see Ed Webb's reply here: http://lammps.sandia.gov/threads/msg10520.html). With this inquiry being a few years old now, I was wondering if such a capability has since been implemented in LAMMPS. I searched the update history but came up empty. However, please forgive me I've overlooked something that blatantly states an answer to this questions on the docs page. If this has been implemented, would it just be a matter of modifying an existing potential file to implement the Vashishta potential for alumina? (I saw this posted as a solution for a Vashishta silica potential).

Regards,

Chris Shumeyko
Graduate Student
Lehigh University
Department of Mechanical Engineering & Mechanics
[email protected]

Vashishta_Al2O3_interaction_JAP2008.pdf (3.82 MB)

There are several 3-body potentials in LAMMPS, e.g. Tersoff and
Stillinger-Weber.
So far as I recall, they all use a pairwise neighbor list to find
3-body interactions
at every timestep. There are no 3-body neighbor lists in LAMMPS. If you wanted
to use one in your pair style, you could code it in the pair style,
using pairwise
lists to build it. A couple of pair style build their own neighbor
lists (e.g. AIREBO),
though not for 3-body interactions.

Steve

Dear LAMMPS-users Group,

I'm attempting to build a model for alumina and had a question regarding
LAMMPS capability. I'm planning on using Vashishta's three-body interaction
potential (Literature Attached) but came across some previous users group
posts regarding LAMMPS and potentials that must maintain a dynamically
updated list of three body interactions (see Ed Webb's reply here:
http://lammps.sandia.gov/threads/msg10520.html). With this inquiry being a
few years old now, I was wondering if such a capability has since been
implemented in LAMMPS. I searched the update history but came up empty.
However, please forgive me I've overlooked something that blatantly states
an answer to this questions on the docs page. If this has been implemented,
would it just be a matter of modifying an existing potential file to
implement the Vashishta potential for alumina? (I saw this posted as a
solution for a Vashishta silica potential).

no. check out.
http://lammps.sandia.gov/threads/msg22708.html

axel.