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MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_001

Interatomic potential for Carbon (C), Iron (Fe), Manganese (Mn), Silicon (Si).
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Title
A single sentence description.
MEAM Potential for the Fe-Mn-Si-C system developed by Aslam et al. (2019) v001
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.
The MEAM potential for the Fe, Mn, Si, and C system is developed by employing a hierarchical multiscale modeling paradigm to simulate low-alloy steels. Experimental information alongside first-principles calculations based on Density Functional Theory served as calibration data to develop and upscale the potential. The cohesive energy, lattice parameters, elastic constants, and vacancy and interstitial formation energies are used as target data for calibrating the single element potentials. The heat of formation and elastic constants of binary compounds and substitutional and interstitial formation energies serve as binary potential calibration data, while substitutional and interstitial pair binding energies aid in developing the ternary potential. Molecular dynamics simulations employing this model predict the thermal expansion coefficient, heat capacity, self-diffusion coefficients, and stacking fault energy for steel alloys comparable to those reported in the literature.

NOTE: The parameters submitted with the journal article as supplementary material have a small error. The paramter files included with the KIM model are correct.
Species
The supported atomic species.
C, Fe, Mn, Si
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
None
Content Origin NIST IPRP (https://www.ctcms.nist.gov/potentials/entry/2019--Aslam-I-Baskes-M-I-Dickel-D-E-et-al--Fe-Mn-Si-C#FeMnSiC)
Contributor Yaser Afshar
Maintainer Yaser Afshar
Developer Imran Aslam
Michael I. Baskes
Doyl E. Dickel
Sara Adibi
Bin Li
Hongjoo Rhee
Mohsen Asle Zaeem
Mark F. Horstemeyer
Publication Year 2021
How to Cite

This Model originally published in [1] is archived in OpenKIM [2-5].

[1] Aslam I, Baskes MI, Dickel DE, Adibi S, Li B, Rhee H, et al. Thermodynamic and kinetic behavior of low-alloy steels: An atomic level study using an Fe-Mn-Si-C modified embedded atom method (MEAM) potential. Materialia. 2019;8:100473. doi:10.1016/j.mtla.2019.100473 — (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] MEAM Potential for the Fe-Mn-Si-C system developed by Aslam et al. (2019) v001. OpenKIM; 2021. doi:10.25950/96a57792

[3] The modified embedded atom method (MEAM) potential v001. OpenKIM; 2021. doi:10.25950/773efb8e

[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_427873955970_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_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_001
DOI 10.25950/96a57792
https://doi.org/10.25950/96a57792
https://search.datacite.org/works/10.25950/96a57792
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_LAMMPS__MD_249792265679_001
DriverMEAM_LAMMPS__MD_249792265679_001
KIM API Version2.2
Potential Type meam
Previous Version MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_000

Visualizers (in-page)


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)

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: C

Species: Fe

Species: Mn

Species: Si



Tests

  • No Tests associated with this Model
  • Tests are paired to Models through Test Results



Errors

  • No Errors associated with this Model




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