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Three_Body_Stillinger_Weber_Si__MO_405512056662_003

Title
A single sentence description.
A three-body Stillinger-Weber (SW) Model (Parameterization) for 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 is a three-body Stillinger-Weber potential. The cohesive energy of silicon calculated through this model is 4.3364 eV. This is an exact replica of the model "Three_Body_Stillinger_Weber_Si__MO_405512056662_001" except that the second to last entry in the parameter file has been corrected from "-0.3333333" to "-0.3333333333333333" in order to maintain double precision accuracy of -1/3. 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 somewhat differently with a redefinition of of some parameters (e.g. A := A*epsilon).

This Model corresponds to the Si.sw parameter file distributed with the LAMMPS package except that Si.sw uses epsilon=2.1683 and the KIM model uses 2.1682 (converted more precisely from 50 kcal/mol given in the SW paper). However, given the low accuracy of the source data, either is acceptable. Due to this difference, the Si.sw file from LAMMPS and the KIM model give slightly different results scaled by 2.1683/2.1682.
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

Tadmor EB, Miller RE (2011) Modeling Materials: Continuum, Atomistic and Multiscale Techniques (Cambridge University Press) doi:10.1017/CBO9781139003582

Item Citation Click here to download a citation in BibTeX format.
Short KIM ID
The unique KIM identifier code.
MO_405512056662_003
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_Si__MO_405512056662_003
Citable Link https://openkim.org/cite/MO_405512056662_003
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
Previous Version Three_Body_Stillinger_Weber_Si__MO_405512056662_002
Three Body Stillinger Weber Si MO_405512056662_003 interatomic potential

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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2018-05-25T08:00:26.781888 tadmor
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