MEAM_2NN_Fe_to_Ga__MO_145522277939_001
Discontinued as part of transition to LAMMPS-compatible model driver, MD_249792265679_000
Use this Potential
| Title
A single sentence description.
|
Model parameterization of 2NN MEAM model |
|---|---|
| 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.
|
Visit, https://cmse.postech.ac.kr/home_2nnmeam |
| Species
The supported atomic species.
| Ag, Al, Au, C, Co, Cr, Cu, Fe, Ga, Ge, H, In, Li, Mg, Mn, Mo, N, Nb, Ni, O, Pb, Pd, Pt, Si, Ta, Ti, V, W, Zr |
| Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
|
None |
| Contributor |
Byeong-Joo Lee |
| Maintainer |
Byeong-Joo Lee |
| Published on KIM | 2014 |
| How to Cite |
This Model is archived in OpenKIM [1-4]. [1] Lee B-J. Model parameterization of 2NN MEAM model [Internet]. OpenKIM; 2014. Available from: https://openkim.org/cite/MO_145522277939_001 [2] Lee B-J. Second nearest-neighbor modified embedded-atom-method (2NN MEAM) [Internet]. OpenKIM; 2014. Available from: https://openkim.org/cite/MD_111291751625_001 [3] 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 [4] 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_145522277939_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_2NN_Fe_to_Ga__MO_145522277939_001 |
| Citable Link | https://openkim.org/cite/MO_145522277939_001 |
| 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_2NN__MD_111291751625_001 |
| Driver | MEAM_2NN__MD_111291751625_001 |
| KIM API Version | 1.6 |
| Potential Type | meam |
| Previous Version | MEAM_2NN_Fe_to_Ga__MO_145522277939_000 |
| Grade | Name | Category | Brief Description | Full Results | Aux File(s) |
|---|---|---|---|---|---|
| F | vc-species-supported-as-stated | mandatory | The model supports all species it claims to support; see full description. |
Results | Files |
| N/A | vc-periodicity-support | mandatory | Periodic boundary conditions are handled correctly; see full description. |
Results | Files |
| N/A | vc-permutation-symmetry | mandatory | Total energy and forces are unchanged when swapping atoms of the same species; see full description. |
Results | Files |
| N/A | vc-forces-numerical-derivative | consistency | Forces computed by the model agree with numerical derivatives of the energy; see full description. |
Results | Files |
| N/A | vc-dimer-continuity-c1 | informational | The energy versus separation relation of a pair of atoms is C1 continuous (i.e. the function and its first derivative are continuous); see full description. |
Results | Files |
| N/A | vc-objectivity | informational | Total energy is unchanged and forces transform correctly under rigid-body translation and rotation; see full description. |
Results | Files |
| N/A | vc-inversion-symmetry | informational | Total energy is unchanged and forces change sign when inverting a configuration through the origin; see full description. |
Results | Files |
| N/A | vc-thread-safe | mandatory | The model returns the same energy and forces when computed in serial and when using parallel threads for a set of configurations. Note that this is not a guarantee of thread safety; see full description. |
Results | Files |
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: AgSpecies: Al
Species: Au
Species: C
Species: Co
Species: Cr
Species: Cu
Species: Fe
Species: Ga
Species: Ge
Species: H
Species: In
Species: Li
Species: Mg
Species: Mn
Species: Mo
Species: N
Species: Nb
Species: Ni
Species: O
Species: Pb
Species: Pd
Species: Pt
Species: Si
Species: Ta
Species: Ti
Species: V
Species: W
Species: Zr
Creators: Junhao Li
Contributor: jl2922
Publication Year: 2016
DOI: https://doi.org/
Calculates lattice constant by minimizing energy function.
This version fixes the format problems in the species key and the unit of temperature and increases the number of repeats for PURE and OPBC neighbor lists.
Creators: Junhao Li
Contributor: jl2922
Publication Year: 2016
DOI: https://doi.org/
Calculates lattice constant by minimizing energy function.
This version fixes the output format problems in species and stress, and adds support for PURE and OPBC neighbor lists. The cell used for calculation is switched from a hexagonal one to an orthorhombic one to comply with the requirement of OPBC.
LatticeConstantCubicEnergy__TD_475411767977_002
LatticeConstantCubicEnergy__TD_475411767977_006
| Test | Error Categories | Link to Error page |
|---|---|---|
| Equilibrium zero-temperature lattice constant for bcc Ag | mismatch | view |
LatticeConstantHexagonalEnergy__TD_942334626465_002
No Driver
| Verification Check | Error Categories | Link to Error page |
|---|---|---|
| MemoryLeak__VC_561022993723_000 | other | view |
| MEAM_2NN_Fe_to_Ga__MO_145522277939_001.txz | Tar+XZ | Linux and OS X archive |
| MEAM_2NN_Fe_to_Ga__MO_145522277939_001.zip | Zip | Windows archive |
This Model requires a Model Driver. Archives for the Model Driver MEAM_2NN__MD_111291751625_001 appear below.
| MEAM_2NN__MD_111291751625_001.txz | Tar+XZ | Linux and OS X archive |
| MEAM_2NN__MD_111291751625_001.zip | Zip | Windows archive |