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EDIP_LAMMPS_Marks_2000_C__MO_374144505645_000

Interatomic potential for Carbon (C).
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Title
A single sentence description.
EDIP potential for C developed by Marks (2000) v000
Description
A short description of the Model describing its key features including for example: type of model (pair potential, 3-body potential, EAM, etc.), modeled species (Ac, Ag, ..., Zr), intended purpose, origin, and so on.
A transferable empirical potential for carbon is developed by extending the environment-dependent interaction potential (EDIP) proposed for silicon. The current potential extends EDIP to describe carbon and addresses the most significant weakness of silicon EDIP, namely, the absence of \pi-bonding effects. With this improvement, essential phenomena such as dihedral rotation penalties and \pi-repulsion are described. Elastic constants agree well with the experiment, and simulations of liquid carbon compare very favorably with Car-Parrinello's calculations. Furthermore, amorphous networks generated by liquid quench have properties superior to those of the Tersoff, Brenner, and orthogonal tight-binding methods.
Species
The supported atomic species.
C
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
None
Content Origin Files are provided by Nigel Marks (Curtin University) on Jun 6, 2021, and posted with his permission.
Contributor Yaser Afshar
Maintainer Yaser Afshar
Developer Nigel Marks
Published on KIM 2021
How to Cite

This Model originally published in [1] is archived in OpenKIM [2-5].

[1] Marks NA. Generalizing the environment-dependent interaction potential for carbon. Phys Rev B. 2000Dec;63:035401. doi:10.1103/PhysRevB.63.035401 — (Primary Source) A primary source is a reference directly related to the item documenting its development, as opposed to other sources that are provided as background information.

[2] EDIP potential for C developed by Marks (2000) v000. OpenKIM; 2021. doi:10.25950/e4ad8cea

[3] The environment-dependent interatomic potential (EDIP) potential v000. OpenKIM; 2021. doi:10.25950/a6a67b9f

[4] Tadmor EB, Elliott RS, Sethna JP, Miller RE, Becker CA. The potential of atomistic simulations and the Knowledgebase of Interatomic Models. JOM. 2011;63(7):17. doi:10.1007/s11837-011-0102-6

[5] Elliott RS, Tadmor EB. Knowledgebase of Interatomic Models (KIM) Application Programming Interface (API). OpenKIM; 2011. doi:10.25950/ff8f563a

Click here to download the above citation in BibTeX format.
Funding Not available
Short KIM ID
The unique KIM identifier code.
MO_374144505645_000
Extended KIM ID
The long form of the KIM ID including a human readable prefix (100 characters max), two underscores, and the Short KIM ID. Extended KIM IDs can only contain alpha-numeric characters (letters and digits) and underscores and must begin with a letter.
EDIP_LAMMPS_Marks_2000_C__MO_374144505645_000
DOI 10.25950/e4ad8cea
https://doi.org/10.25950/e4ad8cea
https://search.datacite.org/works/10.25950/e4ad8cea
KIM Item Type
Specifies whether this is a Portable Model (software implementation of an interatomic model); Portable Model with parameter file (parameter file to be read in by a Model Driver); Model Driver (software implementation of an interatomic model that reads in parameters).
Portable Model using Model Driver EDIP_LAMMPS__MD_783584031339_000
DriverEDIP_LAMMPS__MD_783584031339_000
KIM API Version2.2
Potential Type edip


BCC Lattice Constant

This bar chart plot shows the mono-atomic body-centered cubic (bcc) lattice constant predicted by the current model (shown in the unique color) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

(No matching species)

Cohesive Energy Graph

This graph shows the cohesive energy versus volume-per-atom for the current mode for four mono-atomic cubic phases (body-centered cubic (bcc), face-centered cubic (fcc), simple cubic (sc), and diamond). The curve with the lowest minimum is the ground state of the crystal if stable. (The crystal structure is enforced in these calculations, so the phase may not be stable.) Graphs are generated for each species supported by the model.

(No matching species)

Diamond Lattice Constant

This bar chart plot shows the mono-atomic face-centered diamond lattice constant predicted by the current model (shown in the unique color) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

(No matching species)

FCC Elastic Constants

This bar chart plot shows the mono-atomic face-centered cubic (fcc) elastic constants predicted by the current model (shown in blue) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

(No matching species)

FCC Lattice Constant

This bar chart plot shows the mono-atomic face-centered cubic (fcc) lattice constant predicted by the current model (shown in red) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

(No matching species)

FCC Stacking Fault Energies

This bar chart plot shows the intrinsic and extrinsic stacking fault energies as well as the unstable stacking and unstable twinning energies for face-centered cubic (fcc) predicted by the current model (shown in blue) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

(No matching species)

FCC Surface Energies

This bar chart plot shows the mono-atomic face-centered cubic (fcc) relaxed surface energies predicted by the current model (shown in blue) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

(No matching species)

SC Lattice Constant

This bar chart plot shows the mono-atomic simple cubic (sc) lattice constant predicted by the current model (shown in the unique color) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

(No matching species)

Cubic Crystal Basic Properties Table

Species: C



  • No Tests associated with this Model
  • Tests are paired to Models through Test Results



  • No Errors associated with this Model




This Model requires a Model Driver. Archives for the Model Driver EDIP_LAMMPS__MD_783584031339_000 appear below.


EDIP_LAMMPS__MD_783584031339_000.txz Tar+XZ Linux and OS X archive
EDIP_LAMMPS__MD_783584031339_000.zip Zip Windows archive
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