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Potentials in MD++
This table contains information about the potentials use in MD++.
Name of Potential -> Symbol -> Types of Materials Used For
Molecular Dynamics -> md_gpp -> Any Material (not a potential), visualization tool
Finnis-SinClair -> FS_gpp -> Metals (FCC and BCC)Mo
Embedded Atom Method -> EAM_gpp -> Metals (FCC) Cu, Au
Lennard-Jones -> LJ_gpp -> Inert Gases Ar
Stillinger-Webber -> SW_gpp -> Si, Ge, C
Aluminum Glue -> AlGlue_gpp -> Al
Tersoff -> Tersoff_gpp -> Si, C, Ge
Brenner -> Brenner_gpp -> C, hydrocarbons
"Potential" Problems
These are some potential files we used in our simulations of molecular structures. Please note that since we use a variety of codes, the potential files will be in a variety of foremats. The most common codes used by our group are LAMMPS ( and ParaDyne) and MD++. These codes use different file formats for EAM potentials, so all files should specify which file format. We will also try to provide a reference describing the potential.
Potentials
MD++ Files
EAM Foiles potential for Gold. Ref: Park, H. S., Zimmerman J. A., Modeling inelasticity and failure in gold nanowires. Phys. Rev. B 72, 054106 (2005).
EAM Foiles potential for Copper. Ref: Aubry, S. and Hughes, D. A., Reductions in stacking fault widths in fcc crystals: Semiempirical calculations. Phys. Rev. B 73, 224116 (2006).
LAMMPS SET Files
EAM Foiles potential for Copper. Ref: Aubry, S. and Hughes, D. A., Reductions in stacking fault widths in fcc crystals: Semiempirical calculations. Phys. Rev. B 73, 224116 (2006).