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Three_Body_Stillinger_Weber_Balamane_Hauch_Brittle_Si__MO_381114941873_000

Title
A single sentence description.
Three Body Stillinger Weber Combined Balamane and Hauch Brittle Silicon
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 combined modification of Balamane and Hauch,
Balamane et al (1992) rescaled the epsilon value from 2.1682 eV to 2.315 eV so that experimental cohesive energy E_coh = 4.63 eV can be obtained.
Hauch et al (1999) doubled the original lambda value from 21.0 to 42.0.
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
Disclaimer
A short statement of applicability which will accompany any results computed using it. A developer can use the disclaimer to inform users of the intended use of this KIM Item.
This potential is designed to model brittle fracture of Diamond Si.
Contributor Min
Maintainer Min
Author Min Shi
Publication Year 2017
Item Citation Click here to download a citation in BibTeX format.
Short KIM ID
The unique KIM identifier code.
MO_381114941873_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.
Three_Body_Stillinger_Weber_Balamane_Hauch_Brittle_Si__MO_381114941873_000
Citable Link https://openkim.org/cite/MO_381114941873_000
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

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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