EDIP_BOP_Bazant_Kaxiras_Si__MO_958932894036_000

Interatomic potential for Silicon (Si).
Use this Potential

Title A single sentence description.	Original EDIP potential for elemental 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 contains parameters for the EDIP three-body bond-order potential for pure silicon, as given in J. F. Justo, M. Z. Bazant, E. Kaxiras, V. V. Bulatov, and S. Yip, Phys. Rev. B 58, 2539 (1998). This is a general purpose potential for studying a wide array of bulk structures and defects in silicon.
Species The supported atomic species.	Si
Disclaimer A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.	None
Contributor	Daniel S. Karls
Maintainer	Daniel S. Karls
Published on KIM	2014
How to Cite	Click here to download this citation in BibTeX format.
Funding	Not available
Short KIM ID The unique KIM identifier code.	MO_958932894036_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.	EDIP_BOP_Bazant_Kaxiras_Si__MO_958932894036_000
Citable Link	https://openkim.org/cite/MO_958932894036_000
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 EDIP_BOP_C__MD_506186535567_000
Driver	EDIP_BOP_C__MD_506186535567_000
KIM API Version	1.5

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)

Dislocation Core Energies

This graph shows the dislocation core energy of a cubic crystal at zero temperature and pressure for a specific set of dislocation core cutoff radii. After obtaining the total energy of the system from conjugate gradient minimizations, non-singular, isotropic and anisotropic elasticity are applied to obtain the dislocation core energy for each of these supercells with different dipole distances. 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: Si

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

• No Errors associated with this Model

LICENSE.CDDL

Makefile

README

Si_BOP_EDIP.params

kimprovenance.edn

kimspec.edn

EDIP_BOP_Bazant_Kaxiras_Si__MO_958932894036_000.txz	Tar+XZ	Linux and OS X archive
EDIP_BOP_Bazant_Kaxiras_Si__MO_958932894036_000.zip	Zip	Windows archive

This Model requires a Model Driver. Archives for the Model Driver EDIP_BOP_C__MD_506186535567_000 appear below.

EDIP_BOP_C__MD_506186535567_000.txz	Tar+XZ	Linux and OS X archive
EDIP_BOP_C__MD_506186535567_000.zip	Zip	Windows archive

The values of the parameters used in this elemental silicon parametrization of the EDIP potential are, in the language of the original publication: $$ a = 3.1213820 \text{(Angstroms)} $$ $$ A = 7.9821730 \text{(eV)} $$ $$ B = 1.5075463 \text{(Angstroms)} $$ $$ \rho = 1.2085196 \text{(unitless)} $$ $$ \sigma = 0.5774108 \text{(Angstroms)} $$ $$ \lambda = 1.4533108 \text{(eV)} $$ $$ \gamma = 1.1247945 \text{(Angstroms)} $$ $$ b = 3.1213820 \text{(Angstroms)} $$ $$ c = 2.5609104 \text{(Angstroms)} $$ $$ \mu = 0.6966326 \text{(unitless)} $$ $$ Q_0 = 312.1341346 \text{(unitless)} $$ $$ \eta = 0.2523244 \text{(unitless)} $$ $$ \beta =0.0070975 \text{(unitless)} $$ $$ \alpha = 3.1083847 \text{(unitless)} $$ $$ u_1 = -0.165799 \text{(unitless)} $$ $$ u_2 = 32.557 \text{(unitless)} $$ $$ u_3 = 0.286198 \text{(unitless)} $$ $$ u_4 = 0.66 \text{(unitless)} $$



Wiki Contributors

2014-10-15T12:11:58

karls