EAM_Dynamo_KumarLudhwaniDas_2023_FeH__MO_680566758384_000
| Title
A single sentence description.
|
EAM Potential developed to model the effect of interstitial hydrogen concentration on plasticity in α-Fe by Kumar, Ludhwani, and Das et al. (2023) 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.
|
EAM Potential developed to model the effect of interstitial hydrogen concentration on plasticity in α-Fe. The effect of hydrogen on the screw dislocation was found to be in good agreement with large scale DFT calculations. The potential correctly predicts hydrogen binding at various defects and surfaces in BCC-Fe. The Fe-H many-body potential was constructed based on existing functional formulations for Fe (Proville et al., 2012), Fe-H (Wen, 2021), and H-H (Foiles et al., 1987). The functional formulation for pure Fe was chosen based on the ability of the existing potential to predict: (a) non-degenerate screw dislocation core; and (b) single-hump in Peierls barrier profile for dislocation motion. |
| Species
The supported atomic species.
| Fe, H |
| Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
|
This potential has not been validated for finite temperature hydrogen diffusion. |
| Content Origin | https://www.ctcms.nist.gov/potentials/entry/2023--Kumar-P-Ludhwani-M-M-Das-S-et-al--Fe-H/2023--Kumar-P--Fe-H--LAMMPS--ipr1.html |
| Contributor |
Claire Waters |
| Maintainer |
Claire Waters |
| Developer |
Pranav Kumar Mohit Ludhwani Sambit Das Vikram Gavini Anand K. Kanjarla Ilaksh Adlakha |
| Published on KIM | 2025 |
| How to Cite |
This Model originally published in [1] is archived in OpenKIM [2-5]. [1] Kumar P, Ludhwani MM, Das S, Gavini V, Kanjarla A, Adlakha I. Effect of hydrogen on plasticity of α-Fe: A multi-scale assessment. International Journal of Plasticity [Internet]. 2023;165:103613. Available from: https://www.sciencedirect.com/science/article/pii/S0749641923000992 doi:10.1016/j.ijplas.2023.103613 — (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] Kumar P, Ludhwani M, Das S, Gavini V, Kanjarla AK, Adlakha I. EAM Potential developed to model the effect of interstitial hydrogen concentration on plasticity in α-Fe by Kumar, Ludhwani, and Das et al. (2023) v000. OpenKIM; 2025. doi:10.25950/ec4fc8c4 [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 Title: early career research award Award Number: ECR/2018/001100 Funder: Department of Science and Technology, India Award Title: Institute of Eminence grant Award Number: SB20210850MMMHRD008275 Funder: Indian Institute of Technology Madras |
| Short KIM ID
The unique KIM identifier code.
| MO_680566758384_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_KumarLudhwaniDas_2023_FeH__MO_680566758384_000 |
| DOI |
10.25950/ec4fc8c4 https://doi.org/10.25950/ec4fc8c4 https://commons.datacite.org/doi.org/10.25950/ec4fc8c4 |
| 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 |
| 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 |
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: FeSpecies: H
Disclaimer From Model Developer
This potential has not been validated for finite temperature hydrogen diffusion.
- No Tests associated with this Model
- Tests are paired to Models through Test Results
| EAM_Dynamo_KumarLudhwaniDas_2023_FeH__MO_680566758384_000.txz | Tar+XZ | Linux and OS X archive |
| EAM_Dynamo_KumarLudhwaniDas_2023_FeH__MO_680566758384_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 |