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MEAM_LAMMPS_AhmadGrohGhazisaeidi_2018_MgY__MO_135739722270_001

Interatomic potential for Magnesium (Mg), Yttrium (Y).
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Title
A single sentence description.
MEAM potential for Mg–Y alloys developed by Ahmad 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.
The Mg–Y binary system's potential has been developed within the framework of the second-nearest-neighbor modified embedded-atom method (MEAM) based on a potential for pure Mg. The potential fitting is done on a range of physical properties, either experimental or computed by first-principles methods. These include the Y interaction energy with basal and pyramidal stacking faults and properties of the B2 Mg–Y intermetallic phase. Using this model, one can make predictions generally in reasonable agreement with experiments and or DFT, but differences remain for subtle but important aspects of Y solutes in Mg.
Species
The supported atomic species.
Mg, Y
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 Rasool Ahmad (EPFL) on Feb 2, 2021, and posted with his permission.
Contributor Yaser Afshar
Maintainer Yaser Afshar
Developer Rasool Ahmad
Sebastien Groh
Maryam Ghazisaeidi
William Curtin
Publication Year 2021
How to Cite

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

[1] Ahmad R, Groh S, Ghazisaeidi M, Curtin WA. Modified embedded-atom method interatomic potential for Mg–Y alloys. Modelling and Simulation in Materials Science and Engineering. 2018Jul;26(6):065010. doi:10.1088/1361-651x/aacfd2 — (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–Y alloys developed by Ahmad et al. (2018) v001. OpenKIM; 2021. doi:10.25950/3d7d66f9

[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_135739722270_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_AhmadGrohGhazisaeidi_2018_MgY__MO_135739722270_001
DOI 10.25950/3d7d66f9
https://doi.org/10.25950/3d7d66f9
https://search.datacite.org/works/10.25950/3d7d66f9
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_AhmadGrohGhazisaeidi_2018_MgY__MO_135739722270_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: Mg

Species: Y



Tests

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Errors

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MEAM_LAMMPS__MD_249792265679_001.zip Zip Windows archive

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