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MEAM_LAMMPS_AgrawalMirzaeifar_2021_CuC__MO_028979335952_001

Interatomic potential for Carbon (C), Copper (Cu).
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Title
A single sentence description.
MEAM potential for Cu-C composites developed by Agrawal and Mirzaeifar (2021) v001
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 2NN MEAM (second nearest-neighbor modified embedded atomic method) potential for the copper and carbon atom interaction is developed. Since crystal structures like B1 or B2 are not experimentally available for the Cu-C system, first-principle calculations are used to determine the reference structure and its elastic constants in this work. The B1 and B2 structure of Cu-C has positive formation energy, but B1 is dynamically stable. Accordingly, the B1 crystal structure is used as the reference structure for the Cu-C system to develop the interatomic potential. The current potential agrees reasonably well for phonon dispersion frequencies, stacking fault energies, and the atomic forces with the available experimental data and first-principle calculations. This potential is utilized to study the mechanical properties of copper-graphene composites subjected to uniaxial loading. Our results show that adding graphene to a defect-free Cu crystal weakens the metallic matrix's mechanical properties. However, when the graphene is embedded into a Cu matrix with some defects, it can significantly improve the polycrystalline Cu's mechanical properties.
Species
The supported atomic species.
C, Cu
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 Arpit Agrawal and Reza Mirzaeifar (Virginia Tech) on Jan 27, 2021, and posted with their permission.
Contributor Yaser Afshar
Maintainer Yaser Afshar
Developer Arpit Agrawal
Reza Mirzaeifar
Publication Year 2021
How to Cite

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

[1] Agrawal A, Mirzaeifar R. Copper-graphene composites; developing the MEAM potential and investigating their mechanical properties. Computational Materials Science. 2021;188:110204. doi:10.1016/j.commatsci.2020.110204 — (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] MEAM potential for Cu-C composites developed by Agrawal and Mirzaeifar (2021) v001. OpenKIM; 2021. doi:10.25950/ba346aba

[3] The modified embedded atom method (MEAM) potential v001. OpenKIM; 2021. doi:10.25950/773efb8e

[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_028979335952_001
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.
MEAM_LAMMPS_AgrawalMirzaeifar_2021_CuC__MO_028979335952_001
DOI 10.25950/ba346aba
https://doi.org/10.25950/ba346aba
https://search.datacite.org/works/10.25950/ba346aba
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 MEAM_LAMMPS__MD_249792265679_001
DriverMEAM_LAMMPS__MD_249792265679_001
KIM API Version2.2
Potential Type meam
Previous Version MEAM_LAMMPS_AgrawalMirzaeifar_2021_CuC__MO_028979335952_000

Visualizers (in-page)


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

Species: Cu



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