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Sim_LAMMPS_MEAM_VellaChenStillinger_2017_Sn__SM_629915663723_000

Interatomic potential for Tin (Sn).
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Title
A single sentence description.
LAMMPS MEAM potential for liquid Sn developed by Vella et al. (2017) v000
Description A modified embedded-atom method (MEAM) force field for liquid tin (Sn) as presented in Vella et al. PRB 95, 064202(2017). Starting from the Ravelo and Baskes force field [Phys. Rev. Lett. 79, 2482 (1997)], the parameters are adjusted using a simulated annealing optimization procedure in order to obtain better agreement with liquid-phase data. The predictive capabilities of the new model and the Ravelo and Baskes force field are evaluated using molecular dynamics by comparing to a wide range of first-principles and experimental data. The quantities studied include crystal properties (cohesive energy, bulk modulus, equilibrium density, and lattice constant of various crystal structures), melting temperature, liquid structure, liquid density, self-diffusivity, viscosity, and vapor-liquid surface tension. It is shown that although the Ravelo and Baskes force field generally gives better agreement with the properties related to the solid phases of tin, the new MEAM force field gives better agreement with liquid tin properties.
Species
The supported atomic species.
Sn
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
This potential is not expected to be accurate for the solid phases of tin (α and β tin). This force field was designed to model liquid tin.
Content Origin https://journals.aps.org/prb/abstract/10.1103/PhysRevB.95.064202
Content Other Locations https://github.com/EACcodes/EAMpotentials/tree/master/liquid/Sn
Contributor vella
Maintainer vella
Creator
Publication Year 2020
Item Citation

This Simulator Model originally published in [1] is archived in OpenKIM [2-4].

[1] Vella JR, Chen M, Stillinger FH, Carter EA, Debenedetti PG, Panagiotopoulos AZ. Structural and Dynamic Properties of Liquid Tin from a New Modified Embedded-Atom Force Field. Physical Review B. 2017;95:064202. doi:10.1103/PhysRevB.95.064202

[2] LAMMPS MEAM potential for liquid Sn developed by Vella et al. (2017) v000. OpenKIM; 2020. doi:10.25950/aa9548d6

[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 Award Number: DE-SC0008598
Funder: Office of Fusion Energy Science, US Department of Energy

Short KIM ID
The unique KIM identifier code.
SM_629915663723_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.
Sim_LAMMPS_MEAM_VellaChenStillinger_2017_Sn__SM_629915663723_000
DOI 10.25950/aa9548d6
https://doi.org/10.25950/aa9548d6
https://search.datacite.org/works/10.25950/aa9548d6
KIM Item TypeSimulator Model
KIM API Version2.1
Simulator Name
The name of the simulator as defined in kimspec.edn.
LAMMPS
Potential Type meam
Simulator Potential meam/c

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Grade Name Category Brief Description Full Results Aux File(s)
F 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

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.

Species: Sn


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.

Species: Sn


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.

Species: Sn


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.

Species: Sn


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.

Species: Sn


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.

Species: Sn


Cubic Crystal Basic Properties Table

Species: Sn



Tests

Disclaimer From Model Developer

This potential is not expected to be accurate for the solid phases of tin (α and β tin). This force field was designed to model liquid tin.

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



Errors

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