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MEAM_LAMMPS_KoGrabowskiNeugebauer_2015_NiTi__MO_663355627503_001

Interatomic potential for Nickel (Ni), Titanium (Ti).
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Title
A single sentence description.
MEAM potential for Ni-Ti developed by Ko, Grabowski, and Neugebauer (2015) 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.
Phase transitions in nickel-titanium shape-memory alloys are investigated by means of atomistic simulations. A second nearest-neighbor modified embedded-atom method interatomic potential for the binary nickel-titanium system is determined by improving the unary descriptions of pure nickel and pure titanium, especially regarding the physical properties at finite temperatures. The resulting potential reproduces accurately the hexagonal-close-packed to body-centered-cubic phase transition in Ti and the martensitic B2−B19′ transformation in equiatomic NiTi. Subsequent large-scale molecular-dynamics simulations validate that the developed potential can be successfully applied for studies on temperature- and stress-induced martensitic phase transitions related to core applications of shape-memory alloys. A simulation of the temperature-induced phase transition provides insights into the effect of sizes and constraints on the formation of nanotwinned martensite structures with multiple domains. A simulation of the stress-induced phase transition of a nanosized pillar indicates a full recovery of the initial structure after the loading and unloading processes, illustrating a superelastic behavior of the target system.
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/Ni.html#Ni-Ti)
Content Other Locations https://openkim.org/id/Sim_LAMMPS_MEAM_KoGrabowskiNeugebauer_2015_NiTi__SM_770142935022_000
Contributor Yaser Afshar
Maintainer Yaser Afshar
Developer Won-Seok Ko
Blazej Grabowski
Joerg Neugebauer
Publication Year 2021
How to Cite

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

[1] Ko W-S, Grabowski B, Neugebauer J. Development and application of a Ni-Ti interatomic potential with high predictive accuracy of the martensitic phase transition. Phys Rev B. 2015Oct;92:134107. doi:10.1103/PhysRevB.92.134107 — (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 developed by Ko, Grabowski, and Neugebauer (2015) v001. OpenKIM; 2021. doi:10.25950/56bfbab4

[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_663355627503_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_KoGrabowskiNeugebauer_2015_NiTi__MO_663355627503_001
DOI 10.25950/56bfbab4
https://doi.org/10.25950/56bfbab4
https://search.datacite.org/works/10.25950/56bfbab4
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_KoGrabowskiNeugebauer_2015_NiTi__MO_663355627503_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

  • No Errors associated with this Model




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MEAM_LAMMPS__MD_249792265679_001.zip Zip Windows archive

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