EAM_Dynamo_MendelevAckland_2007_Zr__MO_537826574817_000
| Title
A single sentence description.
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EAM potential (LAMMPS cubic hermite tabulation) for Zr developed by Mendelev and Ackland (2007) 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.
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This Zr EAM potential parameter file is the deprecated NIST file Zr_3.eam.fs mentioned in the March 9, 2009 update in the NIST IPRP. The potential is equivalent to Zr_mm.eam.fs from the LAMMPS package, dated 2007-06-11. CONTRIBUTOR: MI Mendelev, mendelev@ameslab.gov, contributor note: was taken from v3_10_hcp (in C:\SIMULATION.MD\Zr\Results\v3_10). |
| Species
The supported atomic species.
| Zr |
| Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
|
There is another Zr potential (#2) in the same paper which is suitable for the simulation of the bcc Zr and solidification. It is a part of Cu-Zr potentials by Mendelev (see https://openkim.org/id/MO_609260676108_000). |
| Content Other Locations | LAMMPS dated 2007-06-11 |
| Contributor |
Ronald E. Miller |
| Maintainer |
Ronald E. Miller |
| Publication Year | 2018 |
| How to Cite |
This Model originally published in [1] is archived in OpenKIM [2-5]. [1] Mendelev MI, Ackland GJ. Development of an interatomic potential for the simulation of phase transformations in zirconium. Phil Mag Lett. 2007;87(5):349–59. doi:10.1080/09500830701191393 — (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] EAM potential (LAMMPS cubic hermite tabulation) for Zr developed by Mendelev and Ackland (2007) v000. OpenKIM; 2018. doi:10.25950/97d25ed6 [3] EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005. OpenKIM; 2018. doi:10.25950/68defa36 [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_537826574817_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.
| EAM_Dynamo_MendelevAckland_2007_Zr__MO_537826574817_000 |
| DOI |
10.25950/97d25ed6 https://doi.org/10.25950/97d25ed6 https://search.datacite.org/works/10.25950/97d25ed6 |
| 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 EAM_Dynamo__MD_120291908751_005 |
| Driver | EAM_Dynamo__MD_120291908751_005 |
| KIM API Version | 2.0 |
| Potential Type | eam |
| Programming Language(s)
The programming languages used in the code and the percentage of the code written in each one. "N/A" means "not applicable" and refers to model parameterizations which only include parameter tables and have no programming language.
| N/A |
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.
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.
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.
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.
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.
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.
Cubic Crystal Basic Properties Table
Species: ZrTests
Disclaimer From Model Developer
There is another Zr potential (#2) in the same paper which is suitable for the simulation of the bcc Zr and solidification. It is a part of Cu-Zr potentials by Mendelev (see https://openkim.org/id/MO_609260676108_000).
- No Tests associated with this Model
- Tests are paired to Models through Test Results
Download
| EAM_Dynamo_MendelevAckland_2007_Zr__MO_537826574817_000.txz | Tar+XZ | Linux and OS X archive |
| EAM_Dynamo_MendelevAckland_2007_Zr__MO_537826574817_000.zip | Zip | Windows archive |
Download Dependency
This Model requires a Model Driver. Archives for the Model Driver EAM_Dynamo__MD_120291908751_005 appear below.
| EAM_Dynamo__MD_120291908751_005.txz | Tar+XZ | Linux and OS X archive |
| EAM_Dynamo__MD_120291908751_005.zip | Zip | Windows archive |