Three_Body_Stillinger_Weber_CdTeZnSeHgS__MO_503261197030_000
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| Title
A single sentence description.
|
A three-body Stillinger-Weber (SW) Model (Parameterization) for Zn-Cd-Hg-S-Se-Te |
|---|---|
| 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 model for the II-VI elements Zn-Cd-Hg-S-Se-Te. It is fitted to reproduce the experimemtal cohesive energy, lattice constant, and bulk modulus. |
| Species
The supported atomic species.
| Cd, Hg, S, Se, Te, Zn |
| Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
|
None |
| Contributor |
Mingjian Wen |
| Maintainer |
Mingjian Wen |
| Published on KIM | 2016 |
| How to Cite | Click here to download this citation in BibTeX format. |
| Funding | Not available |
| Short KIM ID
The unique KIM identifier code.
| MO_503261197030_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_CdTeZnSeHgS__MO_503261197030_000 |
| Citable Link | https://openkim.org/cite/MO_503261197030_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 Three_Body_Stillinger_Weber__MD_335816936951_002 |
| Driver | Three_Body_Stillinger_Weber__MD_335816936951_002 |
| KIM API Version | 1.6 |
| Grade | Name | Category | Brief Description | Full Results | Aux File(s) |
|---|---|---|---|---|---|
| P | vc-species-supported-as-stated | mandatory | The model supports all species it claims to support; see full description. |
Results | Files |
| P | vc-periodicity-support | mandatory | Periodic boundary conditions are handled correctly; see full description. |
Results | Files |
| P | vc-permutation-symmetry | mandatory | Total energy and forces are unchanged when swapping atoms of the same species; see full description. |
Results | Files |
| A | vc-forces-numerical-derivative | consistency | Forces computed by the model agree with numerical derivatives of the energy; see full description. |
Results | Files |
| P | 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 |
| P | vc-objectivity | informational | Total energy is unchanged and forces transform correctly under rigid-body translation and rotation; see full description. |
Results | Files |
| P | vc-inversion-symmetry | informational | Total energy is unchanged and forces change sign when inverting a configuration through the origin; see full description. |
Results | Files |
| P | vc-memory-leak | informational | The model code does not have memory leaks (i.e. it releases all allocated memory at the end); see full description. |
Results | Files |
| P | vc-thread-safe | mandatory | The model returns the same energy and forces when computed in serial and when using parallel threads for a set of configurations. Note that this is not a guarantee of thread safety; see full description. |
Results | Files |
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: CdSpecies: Hg
Species: S
Species: Se
Species: Te
Species: Zn
Creators: Daniel Karls
Contributor: karls
Publication Year: 2016
DOI: https://doi.org/
This Test Driver uses LAMMPS to compute the cohesive energy of a given monoatomic cubic
lattice (fcc, bcc, sc, or diamond) at a variety of lattice spacings. The lattice spacings
range from a_min (=a_min_frac*a_0) to a_max (=a_max_frac*a_0) where a_0, a_min_frac, and
a_max_frac are read from stdin (a_0 is typically approximately equal to the equilibrium lattice
constant). The precise scaling and number of lattice spacings sampled between a_min and a_0
(a_0 and a_max) is specified by two additional parameters passed from stdin: N_lower and
samplespacing_lower (N_upper and samplespacing_upper). Please see README.txt for further details.
Creators: Junhao Li
Contributor: jl2922
Publication Year: 2017
DOI: https://doi.org/
Measures the cubic elastic constants for some common crystal types (fcc, bcc, sc) by calculating the hessian of the energy density with respect to strain. Error estimate is reported due to the numerical differentiation.
This version fixes the number of repeats in the species key.
Creators: Junhao Li
Contributor: jl2922
Publication Year: 2017
DOI: https://doi.org/
Measures the hexagonal elastic constants for hcp structure by calculating the hessian of the energy density with respect to strain. Error estimate is reported due to the numerical differentiation.
This version fixes the number of repeats in the species key and the coordinate of the 2nd atom in the normed basis.
| Test | Test Results | Link to Test Results page | Benchmark time
Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.
Measured in Millions of Whetstone Instructions (MWI) |
|---|---|---|---|
| Elastic constants for hcp Cd at zero temperature | view | 1005 | |
| Elastic constants for hcp Hg at zero temperature | view | 1292 | |
| Elastic constants for hcp S at zero temperature | view | 1292 | |
| Elastic constants for hcp Se at zero temperature | view | 1005 | |
| Elastic constants for hcp Te at zero temperature | view | 1543 | |
| Elastic constants for hcp Zn at zero temperature | view | 1400 |
Creators: Junhao Li
Contributor: jl2922
Publication Year: 2018
DOI: https://doi.org/
Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.
Creators: Junhao Li
Contributor: jl2922
Publication Year: 2017
DOI: https://doi.org/
Calculates lattice constant by minimizing energy function.
This version fixes the output format problems in species and stress, and adds support for PURE and OPBC neighbor lists. The cell used for calculation is switched from a hexagonal one to an orthorhombic one to comply with the requirement of OPBC.
| Test | Test Results | Link to Test Results page | Benchmark time
Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.
Measured in Millions of Whetstone Instructions (MWI) |
|---|---|---|---|
| Equilibrium lattice constants for hcp Cd | view | 8204 | |
| Equilibrium lattice constants for hcp Hg | view | 5175 | |
| Equilibrium lattice constants for hcp S | view | 7660 | |
| Equilibrium lattice constants for hcp Se | view | 7558 | |
| Equilibrium lattice constants for hcp Te | view | 8579 | |
| Equilibrium lattice constants for hcp Zn | view | 111307 |
Creators: Junhao Li
Contributor: jl2922
Publication Year: 2018
DOI: https://doi.org/
Computes the monovacancy formation energy and relaxation volume for cubic and hcp monoatomic crystals.
| Test | Test Results | Link to Test Results page | Benchmark time
Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.
Measured in Millions of Whetstone Instructions (MWI) |
|---|---|---|---|
| Monovacancy formation energy and relaxation volume for hcp Cd | view | 594382 | |
| Monovacancy formation energy and relaxation volume for hcp Zn | view | 585468 |
Creators:
Contributor: jl2922
Publication Year: 2018
DOI: https://doi.org/
Computes the monovacancy formation and migration energies for cubic and hcp monoatomic crystals.
| Test | Test Results | Link to Test Results page | Benchmark time
Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.
Measured in Millions of Whetstone Instructions (MWI) |
|---|---|---|---|
| Vacancy formation and migration energy for hcp Cd | view | 769495 | |
| Vacancy formation and migration energy for hcp Zn | view | 951079 |
| Three_Body_Stillinger_Weber_CdTeZnSeHgS__MO_503261197030_000.txz | Tar+XZ | Linux and OS X archive |
| Three_Body_Stillinger_Weber_CdTeZnSeHgS__MO_503261197030_000.zip | Zip | Windows archive |
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 |