|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 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
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?