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MEAM_LAMMPS_DickelBaskesAslam_2018_MgAlZn__MO_093637366498_001

Interatomic potential for Aluminum (Al), Magnesium (Mg), Zinc (Zn).
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Title
A single sentence description.
MEAM potential for Mg–Al–Zn alloys developed by Dickel et al. (2018) 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.
Because of its substantial c/a ratio, Zn has proven to be a problematic element to model using semi-empirical classical potentials. It has been shown, in particular, that for the modified embedded atom method (MEAM), a potential cannot simultaneously have an hcp ground state and c/a ratio greater than ideal. However, as an alloying element, practical Zn potentials can be generated by relaxing the condition that hcp be the lowest energy structure. A MEAM Zn potential is developed, which gives accurate material properties for the pure state and a MEAM ternary potential for the Mg-Al–Zn system, which will allow the atomistic modeling of a broad class of alloys containing Zn. Zn's effects in simple Mg–Zn results for this potential verifies the accuracy for the new potential in these systems.
Species
The supported atomic species.
Al, Mg, Zn
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 Doyl E Dickel (Mississippi State University) on Mar 6, 2021, and posted with his permission.
Contributor Yaser Afshar
Maintainer Yaser Afshar
Developer Doyl E. Dickel
Michael I. Baskes
Imran Aslam
Christopher D. Barrett
Publication Year 2021
How to Cite

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

[1] Dickel DE, Baskes MI, Aslam I, Barrett CD. New interatomic potential for Mg–Al–Zn alloys with specific application to dilute Mg-based alloys. Modelling and Simulation in Materials Science and Engineering. 2018Apr;26(4):045010. doi:10.1088/1361-651x/aabaad — (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 Mg–Al–Zn alloys developed by Dickel et al. (2018) v001. OpenKIM; 2021. doi:10.25950/7579be8a

[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_093637366498_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_DickelBaskesAslam_2018_MgAlZn__MO_093637366498_001
DOI 10.25950/7579be8a
https://doi.org/10.25950/7579be8a
https://search.datacite.org/works/10.25950/7579be8a
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_DickelBaskesAslam_2018_MgAlZn__MO_093637366498_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: Al

Species: Mg

Species: Zn



Tests

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Errors

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MEAM_LAMMPS__MD_249792265679_001.zip Zip Windows archive

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