MD Potential Files: Difference between revisions
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This table contains information about the potentials use in MD++. |
This table contains information about the potentials use in MD++. |
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Molecular Dynamics -> md_gpp -> Any Material (not a potential), visualization tool |
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| Molecular Dynamics || md_$(SYS) || empty potential, for visualization and atom manipulation |
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Finnis-SinClair -> FS_gpp -> Metals (FCC and BCC)Mo |
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| Finnis-Sinclair || fs_$(SYS) || BCC metals (Mo, Ta, W, ...) |
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Lennard-Jones -> LJ_gpp -> Inert Gases Ar |
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| Aluminum Glue || alglue_$(SYS) || Al (FCC metal) |
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| Modified Embedded Atom Method || meam_$(SYS) || FCC metals, BCC metals, semiconductors |
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Aluminum Glue -> AlGlue_gpp -> Al |
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| Lennard-Jones || lj_$(SYS) || Noble gas (Ar, ...) |
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Tersoff -> Tersoff_gpp -> Si, C, Ge |
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| Tersoff || tersoff_$(SYS) || Semiconductors (Si, Ge, C) |
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=="Potential" Problems== |
=="Potential" Problems== |
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Revision as of 08:32, 16 February 2009
Potentials in MD++
This table contains information about the potentials use in MD++.
| Name of Potential | executable | Types of Materials |
|---|---|---|
| Molecular Dynamics | md_$(SYS) | empty potential, for visualization and atom manipulation |
| Finnis-Sinclair | fs_$(SYS) | BCC metals (Mo, Ta, W, ...) |
| Embedded Atom Method | eam_$(SYS) | FCC metals (Cu, Au, ...) |
| Aluminum Glue | alglue_$(SYS) | Al (FCC metal) |
| Modified Embedded Atom Method | meam_$(SYS) | FCC metals, BCC metals, semiconductors |
| Lennard-Jones | lj_$(SYS) | Noble gas (Ar, ...) |
| Stillinger-Webber | sw_$(SYS) | Semiconductors (Si, Ge, C) |
| Tersoff | tersoff_$(SYS) | Semiconductors (Si, Ge, C) |
| Brenner | brenner_$(SYS) | 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).