[lammps-users] ffield.reax.budzien -- aluminum parameterization

Dear users:

Could someone please point me to a publication that describes the parameterization for the ffield.reax.budzien potential–Particularly for aluminum. The PETN publication listed in README.reax covers C, N, and O but does not mention Al. I found the following paper on Al/alpha-Al2O3 that uses ReaxFF:

Zhang, Gagin, van Duin, and Goddard (2004) “Adhesion and nonwetting-wetting transition in the Al/alpha-Al2O3 interface” Phys Rev B 69, 045423.

However, the reax parameters for Al and O that I received from this paper do not match those in ffield.reax.budzien.

I wish to model Al2O3 systems. In particular I am interested in modeling multiple transition phases of Al2O3 and phase transitions to alpha-Al2O3. I particularly like the reax potential for this model because of the polarization of Al2O3. However, without knowing the parameterization method I am unsure if I’m using the correct model. Thanks for your help and advice.

Thanks,

Shawn P Coleman

University of Arkansas
Mechanical Engineering

Aidan may know the answer to this - and also has
probably has contact info for Joanne Budzien.

Steve

The S, Si, Al, and X elements are noncoding DNA. They have not been
validated, and should have been deleted from ffield.reax.budzien, which is
strictly for PETN.

      Aidan P. Thompson
      01425 Advanced Device Technologies
      Sandia National Laboratories
      PO Box 5800, MS 1322 Phone: 505-844-9702
      Albuquerque, NM 87185 Fax : 505-845-7442
      E-mail:[email protected] Cell : 505-550-2614

From: Steve Plimpton <[email protected]>
Date: Thu, 27 Jan 2011 08:13:07 -0700
To: Shawn Coleman <[email protected]>, Aidan Thompson <[email protected]>
Cc: <[email protected]>
Subject: Re: [lammps-users] ffield.reax.budzien -- aluminum parameterization

Aidan may know the answer to this - and also has
probably has contact info for Joanne Budzien.

Steve

Dear users:
Could someone please point me to a publication that describes the
parameterization for the ffield.reax.budzien potential--Particularly for
aluminum. The PETN publication listed in README.reax covers C, N, and O but
does not mention Al. I found the following paper on Al/alpha-Al2O3 that
uses ReaxFF:
Zhang, Gagin, van Duin, and Goddard (2004) "Adhesion and nonwetting-wetting
transition in the Al/alpha-Al2O3 interface" Phys Rev B 69, 045423.
However, the reax parameters for Al and O that I received from this paper do
not match those in ffield.reax.budzien.
I wish to model Al2O3 systems. In particular I am interested in modeling
multiple transition phases of Al2O3 and phase transitions to alpha-Al2O3.
I particularly like the reax potential for this model because of the
polarization of Al2O3. However, without knowing the parameterization method
I am unsure if I'm using the correct model. Thanks for your help and
advice.
Thanks,
Shawn P Coleman
University of Arkansas
Mechanical Engineering

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Aidan - if you want to whack them from the potentials file we
can re-post it.

Steve

Tested and done.