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Re: [lammps-users] [EXTERNAL] Fe C O H Lammps Potential
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Re: [lammps-users] [EXTERNAL] Fe C O H Lammps Potential


From: "Thompson, Aidan" <athomps@...3...>
Date: Tue, 31 Oct 2017 20:24:25 +0000

Please forward LAMMPS questions to the LAMMPS mailing list. 

 

Regarding the sources of C and V parameters, you will have to contact the authors of papers on Fe/O/H, and C/O/H, respectively.

 

Aidan

 

--

      Aidan P. Thompson

      01444 Multiscale Science

      Sandia National Laboratories

      PO Box 5800, MS 1322      Phone: 505-844-9702

      Albuquerque, NM 87185     Fax  : 505-845-7442

      E-mail:athomps@...3... Cell : 505-218-1011

 

 

From: Matthew George Rand <rand@...3324...>
Date: Tuesday, October 31, 2017 at 12:52 PM
To: "Thompson, Aidan" <athomps@...3...>
Subject: [EXTERNAL] Fe C O H Lammps Potential

 

Mr. Thompson,

 

I am currently trying to model the interaction of graphite with iron in Lammps and have been using the Fe C O H potential in the Lammps directory to do so. The cited paper focuses on Fe-O-H systems, so I was wondering where the Fe-C potential comes from? Also, the paper cited for the V C O H doesn't include Vanadium. Is there another paper that includes metal-carbon potentials?

 

Thanks,

 

Matt Rand