EAM_Dynamo_BonnyTerentyevBakaev_2013_FeCuNiMn__MO_398449950394_000
| Title
A single sentence description.
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EAM Potential for Fe, Cu, Ni, and Mn developed by Bonny, Terentyev, and Bakaev et al. (2013) 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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EAM Potential for Fe, Cu, Ni, and Mn developed by performing new DFT calculations to be used, together with experimental phase diagram indications, to develop a thermodynamically consistent interatomic potential for the FeCuNiMn system. In this potential, the Fe part is taken from M.I. Mendelev, S. Han, D.J. Srolovitz, G.J. Ackland, D.Y. Sun and M. Asta, Philos. Mag. 83 (2003) 3977. https://doi.org/10.1080/14786430310001613264 (‘potential 2’), the Cu part from Y. Mishin, M.J. Mehl, D.A. Papaconstantopoulos, A.F.Voter and J.D. Kress, Phys. Rev. B 63 (2001) 224106. https://doi.org/10.1103/PhysRevB.63.224106 (‘EAM 1’) and the Ni part from A.F. Voter and S.P. Chen, Mater. Res. Soc. Symp. Proc. 82 (1987) 175. https://doi.org/10.1557/PROC-82-175. |
| Species
The supported atomic species.
| Cu, Fe, Mn, Ni |
| Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
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None |
| Content Origin | https://www.ctcms.nist.gov/potentials/entry/2013--Bonny-G-Terentyev-D-Bakaev-A-et-al--Fe-Cu-Ni-Mn/2013--Bonny-G--Fe-Cu-Ni-Mn--LAMMPS--ipr1.html |
| Contributor |
Claire Waters |
| Maintainer |
Claire Waters |
| Developer |
Giovanni Bonny D. Terentyev A. Bakaev E. E. Zhurkin Marc Hou Dimitri Van Neck L. Malerba |
| Published on KIM | 2025 |
| How to Cite |
This Model originally published in [1] is archived in OpenKIM [2-5]. [1] Bonny G, Terentyev D, Bakaev A, Zhurkin EE, Hou M, Van Neck D, et al. On the thermal stability of late blooming phases in reactor pressure vessel steels: An atomistic study. Journal of Nuclear Materials [Internet]. 2013;442(1):282–91. Available from: https://www.sciencedirect.com/science/article/pii/S0022311513010301 doi:10.1016/j.jnucmat.2013.08.018 — (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] Bonny G, Terentyev D, Bakaev A, Zhurkin EE, Hou M, Neck DV, et al. EAM Potential for Fe, Cu, Ni, and Mn developed by Bonny, Terentyev, and Bakaev et al. (2013) v000. OpenKIM; 2025. doi:10.25950/8a583c44 [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 Click here to download the above citation in BibTeX format. |
| Funding |
Award Number: 232612 Funder: EC-funded FP7/PERFORM60 project |
| Short KIM ID
The unique KIM identifier code.
| MO_398449950394_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_BonnyTerentyevBakaev_2013_FeCuNiMn__MO_398449950394_000 |
| DOI |
10.25950/8a583c44 https://doi.org/10.25950/8a583c44 https://commons.datacite.org/doi.org/10.25950/8a583c44 |
| 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 | 2.3 |
| Potential Type | eam |
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: CuSpecies: Fe
Species: Mn
Species: Ni
| EAM_Dynamo_BonnyTerentyevBakaev_2013_FeCuNiMn__MO_398449950394_000.txz | Tar+XZ | Linux and OS X archive |
| EAM_Dynamo_BonnyTerentyevBakaev_2013_FeCuNiMn__MO_398449950394_000.zip | Zip | Windows archive |
This Model requires a Model Driver. Archives for the Model Driver EAM_Dynamo__MD_120291908751_006 appear below.
| EAM_Dynamo__MD_120291908751_006.txz | Tar+XZ | Linux and OS X archive |
| EAM_Dynamo__MD_120291908751_006.zip | Zip | Windows archive |