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MEAM_LAMMPS_KavousiNovakBaskes_2019_NiTi__MO_050461957184_001

Interatomic potential for Nickel (Ni), Titanium (Ti).
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Title
A single sentence description.
MEAM potential for Ni-Ti alloys developed by Kavousi 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.
New interatomic potentials for the Ti, Ni, and the binary Ti-Ni system developed based on the second nearest-neighbor modified embedded-atom method (2NN-MEAM) formalism. These potentials were fit to melting points, latent heats, the binary phase diagrams for the Ti-rich and Ni-rich regions, and the liquid phase enthalpy of mixing for binary alloys. Therefore they are particularly suited for calculations of crystal-melt (CM) interface thermodynamic and transport properties. The accuracy of the potentials for pure Ti and pure Ni were tested against both 0 K and high-temperature properties by comparing various properties obtained from experiments or density functional theory calculations, including structural properties, elastic constants, point-defect properties, surface energies, temperatures, and enthalpies of phase transformations, and diffusivity and viscosity in the liquid phase. Ti-Ni's fitted binary potential was also tested against various non-fitted properties at 0 K and high temperatures, including lattice parameters, formation energies of different intermetallic compounds, and the temperature dependence of liquid density at various concentrations.
Species
The supported atomic species.
Ni, Ti
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/system/Ni-Ti/#Ni-Ti)
Contributor Yaser Afshar
Maintainer Yaser Afshar
Developer Sepideh Kavousi
Brian R. Novak
Michael I. Baskes
Mohsen Asle Zaeem
Dorel Moldovan
Publication Year 2021
How to Cite

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

[1] Kavousi S, Novak BR, Baskes MI, Asle Zaeem M, Moldovan D. Modified embedded-atom method potential for high-temperature crystal-melt properties of Ti–Ni alloys and its application to phase field simulation of solidification. Modelling and Simulation in Materials Science and Engineering. 2019Dec;28(1):015006. doi:10.1088/1361-651x/ab580c — (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 Ni-Ti alloys developed by Kavousi et al, (2019) v001. OpenKIM; 2021. doi:10.25950/ecf35cd6

[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_050461957184_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_KavousiNovakBaskes_2019_NiTi__MO_050461957184_001
DOI 10.25950/ecf35cd6
https://doi.org/10.25950/ecf35cd6
https://search.datacite.org/works/10.25950/ecf35cd6
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_KavousiNovakBaskes_2019_NiTi__MO_050461957184_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: Ni

Species: Ti



Tests

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



Errors

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MEAM_LAMMPS__MD_249792265679_001.zip Zip Windows archive

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