Carbon Potentials

Compare Potentials Methodology

Tersoff - (Tersoff)

The simplest and fastest carbon potential. Based on a bond-order treatment, it modifies the strength of the bonds according to the number of neighbors. The cutoff function is arbitrarily chosen to have a cosine form, and in its original form terminates at 2.1 Å. There is no dihedral term or long-range van der Waals interaction.

Name of potential Year Main characteristic Builds on Other Species LAMMPS Data Ref.
Tersoff 1988 Reparametrization for carbon Si Tersoff yes
Tersoff 1989 Generalization to multicomponent systems Si Tersoff Si yes
Tersoff 1990 Reparametrization to treat C defects in Si Si yes
Tersoff 1994 Minor change in parameters Si yes
Tersoff 1995 Variable cutoff rescaled with system volume Si no
Nordlund 1996 Adds van der Waals and uses larger cutoff no
Tersoff 1998 Adds nitrogen and boron. Si/B/N no
Extended Tersoff 2005 Extended cutoff no

REBO - (Reactive Empirical Bond Order)

Name of potential Year Main characteristic Builds on Other Species LAMMPS Data Ref.
REBO 1990 Adds hydrogen. Treats carbon radicals. Tersoff H no
AIREBO 2000 Adds van der Waals (Lennard-Jones) H yes
REBO-II 2002 Adds dihedral. New short-range treatment. H yes
AIREBO-II 2002 Minor change in two parameters H no
REBO-CHO 2004 Adds oxygen H/O no
AIREBO 2008 Environment-dependent van der Waals H no
Pastewka 2008 Environment-dependent screening function H no
qAIREBO 2012 Adds oxygen and charge equilibration H/O no
SED-REBO 2013 Environment-dependent screening function yes The SED-REBO and SED-REBO-S modules implemented in LAMMPS can be obtained from the authors by sending a request to oleynik@usf.edu
AIREBO-M 2015 Replaces Lennard-Jones with Morse H yes

ABOP - (Analytic Bond-Order Potential)

Name of potential Year Main characteristic Builds on Other Species LAMMPS Data Ref.
Pettifor 1999 Analytic approximation of tight-binding H no
Mrovec 2007 Improved σ bond term H no
Zhou 2015 Reparametrization for pure carbon yes

EDIP - (Environment-Dependant Interaction Potential)

Name of potential Year Main characteristic Builds on Other Species LAMMPS Data Ref.
EDIP 2000 Long-range π-repulsion. Dihedral terms. Si EDIP yes This is some extra info, it can also contain links: LINK!

ReaxFF - (Reactive Force Field)

Name of potential Year Main characteristic Builds on Other Species LAMMPS Data Ref.
ReaxFF 2001 Flexible and general functional form H no
ReaxFFCHO 2008 Adds oxygen H/O yes
ReaxFF-lg 2011 Adds low gradient London dispersion H/O/N no
ReaxFFC2013 2015 Reparametrization for solid carbon H/O yes

LCBOP - (Long-range Carbon Bond Order Potential)

Name of potential Year Main characteristic Builds on Other Species LAMMPS Data Ref.
LCBOP-I 2003 Simultaneous bond-order & long-range fit yes
LCBOP-I+ 2004 Adds torsional term no
LCBOP-II 2005 Improved bond dissociation energetics no

MEAM - (Modified Embedded Atom Method)

Name of potential Year Main characteristic Builds on Other Species LAMMPS Data Ref.
Lee/Lee 2005 Reparametrized for C. Long-range term. MEAM no
Uddin 2010 Developed for Ni catalysis of nanotubes. MEAM Ni no

COMB - (Charge Optimised Many Body)

Name of potential Year Main characteristic Builds on Other Species LAMMPS Data Ref.
COMB3 2013 Charge dependent short-range interactions H/O/N no

Other - (Other)

Name of potential Year Main characteristic Builds on Other Species LAMMPS Data Ref.
Heggie 1991 Wigner-Seitz treatment of local bonding no
Andribet 1996 Simpler functional form. More effcient. no
Broughton 1999 Valence bond treatment. No angular terms. no
Erhart/Albe 2005 Hybrid Tersoff/REBO. Reparametrization. Tersoff/REBO Si yes
Vashishta 2007 Covalent & ionic. Dipoles. Van der Waals. Si SW Si yes
RSS 2008 Short-range interactions. No sp3 bonds. RSS no
Kumagai 2009 Screening function and dihedral term. no