EAM_Dynamo_MishinMehlPapaconstantopoulos_2002_NiAl__MO_109933561507_006
| Title
A single sentence description.
|
EAM potential (LAMMPS cubic hermite tabulation) for the B2-NiAl compound developed by Mishin, Mehl, and Papaconstantopoulos (2002) v006 |
|---|---|
| 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.
|
EAM potential developed by Mishin, Mehl and Papaconstantopoulos (2002) to accurately reproduce properties of the B2-NiAl phase of the Ni-Al system. |
| Species
The supported atomic species.
| Al, Ni |
| Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
|
This potential was developed to accurately reproduce properties of a single phase of the Ni-Al system, namely, B2-NiAl. Properties of other phases of this system are reproduced less accurately. Application of this particular potential to simulations of pure Ni or pure Al is not recommended. |
| Content Origin | http://www.ctcms.nist.gov/potentials/Ni.html |
| Contributor |
Yuri Mishin |
| Maintainer |
Yuri Mishin |
| Developer |
Yuri Mishin Papaconstantopoulos, D. A. Mehl, M. J. |
| Published on KIM | 2025 |
| How to Cite |
This Model originally published in [1] is archived in OpenKIM [2-5]. [1] Mishin Y, Mehl MJ, Papaconstantopoulos DA. Embedded-atom potential for B2–NiAl. Physical Review B. 2002Jun;65(22):224114. doi:10.1103/PhysRevB.65.224114 — (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] Mishin Y, Papaconstantopoulos DA, Mehl MJ. EAM potential (LAMMPS cubic hermite tabulation) for the B2-NiAl compound developed by Mishin, Mehl, and Papaconstantopoulos (2002) v006. OpenKIM; 2025. doi:10.25950/4944f22e [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 | Not available |
| Short KIM ID
The unique KIM identifier code.
| MO_109933561507_006 |
| 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_MishinMehlPapaconstantopoulos_2002_NiAl__MO_109933561507_006 |
| DOI |
10.25950/4944f22e https://doi.org/10.25950/4944f22e https://commons.datacite.org/doi.org/10.25950/4944f22e |
| 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 |
| Previous Version | EAM_Dynamo_MishinMehlPapaconstantopoulos_2002_NiAl__MO_109933561507_005 |
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: AlSpecies: Ni
Disclaimer From Model Developer
This potential was developed to accurately reproduce properties of a single phase of the Ni-Al system, namely, B2-NiAl. Properties of other phases of this system are reproduced less accurately. Application of this particular potential to simulations of pure Ni or pure Al is not recommended.
- No Tests associated with this Model
- Tests are paired to Models through Test Results
| EAM_Dynamo_MishinMehlPapaconstantopoulos_2002_NiAl__MO_109933561507_006.txz | Tar+XZ | Linux and OS X archive |
| EAM_Dynamo_MishinMehlPapaconstantopoulos_2002_NiAl__MO_109933561507_006.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 |