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Three_Body_Stillinger_Weber_Balamane_Si__MO_113686039439_002

Title
A single sentence description.
A three-body Stillinger-Weber (SW) Model (Parameterization) for Silicon modified by Balamane et al
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.
This Model implements the Stillinger-Weber (SW) potential for Si with a rescaled value of epsilon parameter used in the SW potential. The original epsilon value was
2.1682 eV. Balamane et al (1992) rescaled it to 2.315 eV so that experimental cohesive energy E_coh = 4.63 eV can be obtained. The original SW potential gives E_coh = 4.3364 eV. This version update is to make this model compatible with the model driver update to support multiple species. The functional form of the SW potential is written and there is a redifinition of parameters (e.g. A := A*epsilon). Besides, costheta_0 is updated from -0.3333333 to -0.3333333333333333 to give a better approximation of -1/3.
Species
The supported atomic species.
Si
Contributor amit
Maintainer amit
Author Amit K Singh
Publication Year 2016
Source Citations
A citation to primary published work(s) that describe this KIM Item.

Stillinger FH, Weber TA (1985) Computer simulation of local order in condensed phases of silicon. Physical Review B 31(8):5262–5271. doi:10.1103/PhysRevB.31.5262

Balamane H, Halicioglu T, Tiller WA (1992) Comparative study of silicon empirical interatomic potentials. Physical Review B 46(4):2250–2279. doi:10.1103/PhysRevB.46.2250

Balamane H, Halicioglu T, Tiller WA (1989) Vacancy- and adatom-induced \sqrt3\times\sqrt3 reconstructions of the Si(111) surface. Physical Review B 40(14):9999–10001. doi:10.1103/PhysRevB.40.9999

Tadmor EB, Miller RE (2011) Modeling Materials: Continuum, Atomistic and Multiscale Techniques (Cambridge University Press).

Item Citation Click here to download a citation in BibTeX format.
Short KIM ID
The unique KIM identifier code.
MO_113686039439_002
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.
Three_Body_Stillinger_Weber_Balamane_Si__MO_113686039439_002
Citable Link https://openkim.org/cite/MO_113686039439_002
KIM Item Type
Specifies whether this is a Stand-alone Model (software implementation of an interatomic model); Parameterized Model (parameter file to be read in by a Model Driver); Model Driver (software implementation of an interatomic model that reads in parameters).
Parameterized Model using Model Driver Three_Body_Stillinger_Weber__MD_335816936951_002
DriverThree_Body_Stillinger_Weber__MD_335816936951_002
KIM API Version1.6
Previous Version Three_Body_Stillinger_Weber_Balamane_Si__MO_113686039439_001

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)

Click on any thumbnail to get a full size image.



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)

Click on any thumbnail to get a full size image.



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)

Click on any thumbnail to get a full size image.



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)

Click on any thumbnail to get a full size image.



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)

Click on any thumbnail to get a full size image.



Cubic Crystal Basic Properties Table

Species: Si



Tests

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



Errors

  • No Errors associated with this Model




Download Dependency

This Model requires a Model Driver. Archives for the Model Driver Three_Body_Stillinger_Weber__MD_335816936951_002 appear below.


Three_Body_Stillinger_Weber__MD_335816936951_002.txz Tar+XZ Linux and OS X archive
Three_Body_Stillinger_Weber__MD_335816936951_002.zip Zip Windows archive

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2018-05-25T08:15:19.619350 tadmor
2018-05-25T08:14:02.145461 tadmor