EAM_Dynamo_MendelevAckland_2007v3_Zr__MO_004835508849_001
| Title
A single sentence description.
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Finnis-Sinclair potential (LAMMPS cubic hermite tabulation) for Zr developed by Mendelev and Ackland (2007); version 3 refitted for radiation studies v001 |
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| 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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Finnis-Sinclair potential for Zr developed by Mendelev and Ackland (2007). Surprisingly, currently used interatomic potentials do not encapsulate the unique properties of Zr, namely its high stacking-fault energy, anomolous self-diffusion, melting and phase transformation under temperature and pressure (or alloying). Ab initio calculations have shown deficiencies in the description of point defects, both vacancies and interstitials, using existing interatomic potentials, deficiencies that can now be rectified by refitting. Here, we show the calculation of phase transitions self-consistently and present a potential for Zr that correctly reproduces the energetics of our extended database of ab initio configurations and high-temperature phase transitions. The potential has an analytic many-body form, making it suitable for existing large-scale MD codes. We also present a best-fit potential for the hcp structure and its defects.
In version 3 of the potential, according to the developer Graeme Ackland (as reported in the NIST IPRP), close-range repulsion has been added for radiation studies. The file header includes a note from the LAMMPS contributor: "The potential was taken from v3_10_hcp (in C:\SIMULATION.MD\Zr\Results\v3_10)" This potential is similar to https://doi.org/10.25950/97d25ed6 (taken from the LAMMPS distribution dated 2007-06-11), but gives different results for very small interatomic distances (The other potential is in fact the deprecated potential). |
| 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.
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This potential is suitable for the simulation of plastic deformation in the hcp Zr at low temperatures. Note that melting temperature is significantly different from the experimental value. 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 Origin | NIST IPRP (https://www.ctcms.nist.gov/potentials/Zr.html) |
| Contributor |
Ellad B. Tadmor |
| Maintainer |
Ellad B. Tadmor |
| Developer |
Mikhail I. Mendelev Graeme J. Ackland |
| Published on KIM | 2025 |
| 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. Philosophical Magazine Letters. 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] Mendelev MI, Ackland GJ. Finnis-Sinclair potential (LAMMPS cubic hermite tabulation) for Zr developed by Mendelev and Ackland (2007); version 3 refitted for radiation studies v001. OpenKIM; 2025. doi:10.25950/f3f5eb2e [3] Foiles SM, Baskes MI, Daw MS, Plimpton SJ. EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v006. OpenKIM; 2025. doi:10.25950/233cb735 [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 |
| Funding | Not available |
| Short KIM ID
The unique KIM identifier code.
| MO_004835508849_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.
| EAM_Dynamo_MendelevAckland_2007v3_Zr__MO_004835508849_001 |
| DOI |
10.25950/f3f5eb2e https://doi.org/10.25950/f3f5eb2e https://commons.datacite.org/doi.org/10.25950/f3f5eb2e |
| 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_006 |
| Driver | EAM_Dynamo__MD_120291908751_006 |
| 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 |
| Previous Version | EAM_Dynamo_MendelevAckland_2007v3_Zr__MO_004835508849_000 |
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)Dislocation Core Energies
This graph shows the dislocation core energy of a cubic crystal at zero temperature and pressure for a specific set of dislocation core cutoff radii. After obtaining the total energy of the system from conjugate gradient minimizations, non-singular, isotropic and anisotropic elasticity are applied to obtain the dislocation core energy for each of these supercells with different dipole distances. 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: ZrDisclaimer From Model Developer
This potential is suitable for the simulation of plastic deformation in the hcp Zr at low temperatures. Note that melting temperature is significantly different from the experimental value. 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
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