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SW_WangStroudMarkworth_1989_CdTe__MO_786496821446_001

Interatomic potential for Cadmium (Cd), Tellurium (Te).
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Title
A single sentence description.
Stillinger-Weber potential for the Cd-Te system developed by Wang, Stroud and Markworth (1989) v001
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.
Stillinger-Weber (SW) potential for the Cd-Te system developed by Wang, Stroud and Markworth (1989). This model corresponds to CdTe.sw distributed with the LAMMPS package. Note however that the parameter file format is different.
Species
The supported atomic species.
Cd, Te
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
None
Content Origin LAMMPS package 22-Sep-2017
Contributor Ellad B. Tadmor
Maintainer Ellad B. Tadmor
Implementer Ellad B. Tadmor
Developer Z. Q. Wang
D. Stroud
A. J. Markworth
Published on KIM 2021
How to Cite

This Model originally published in [1] is archived in OpenKIM [2-5].

[1] Wang ZQ, Stroud D, Markworth AJ. Monte Carlo study of the liquid CdTe surface. Phys Rev B. 1989;40(5):3129–32. doi:10.1103/PhysRevB.40.3129 — (Primary Source) A primary source is a reference directly related to the item documenting its development, as opposed to other sources that are provided as background information.

[2] Tadmor EB, Wang ZQ, Stroud D, Markworth AJ. Stillinger-Weber potential for the Cd-Te system developed by Wang, Stroud and Markworth (1989) v001. OpenKIM; 2021. doi:10.25950/b4a5ed95

[3] Wen M, Afshar Y, Stillinger FH, Weber TA. Stillinger-Weber (SW) Model Driver v005. OpenKIM; 2021. doi:10.25950/934dca3e

[4] Tadmor EB, Elliott RS, Sethna JP, Miller RE, Becker CA. The potential of atomistic simulations and the Knowledgebase of Interatomic Models. JOM. 2011;63(7):17. doi:10.1007/s11837-011-0102-6

[5] Elliott RS, Tadmor EB. Knowledgebase of Interatomic Models (KIM) Application Programming Interface (API). OpenKIM; 2011. doi:10.25950/ff8f563a

Click here to download the above citation in BibTeX format.
Citations

This panel presents information regarding the papers that have cited the interatomic potential (IP) whose page you are on.

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This panel provides information on past usage of this interatomic potential (IP) powered by the OpenKIM Deep Citation framework. The word cloud indicates typical applications of the potential. The bar chart shows citations per year of this IP (bars are divided into articles that used the IP (green) and those that did not (blue)). The complete list of articles that cited this IP is provided below along with the Deep Citation determination on usage. See the Deep Citation documentation for more information.

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Funding Not available
Short KIM ID
The unique KIM identifier code.
MO_786496821446_001
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.
SW_WangStroudMarkworth_1989_CdTe__MO_786496821446_001
DOI 10.25950/b4a5ed95
https://doi.org/10.25950/b4a5ed95
https://commons.datacite.org/doi.org/10.25950/b4a5ed95
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 SW__MD_335816936951_005
DriverSW__MD_335816936951_005
KIM API Version2.0
Potential Type sw
Previous Version SW_WangStroudMarkworth_1989_CdTe__MO_786496821446_000

(Click here to learn more about Verification Checks)

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
N/A 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
P vc-unit-conversion mandatory
The model is able to correctly convert its energy and/or forces to different unit sets; 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.

Species: Te
Species: Cd


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.

Species: Te
Species: Cd


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.

Species: Te
Species: Cd


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.

Species: Cd
Species: Te


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.

Species: Te
Species: Cd


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.

Species: Cd
Species: Te


Cubic Crystal Basic Properties Table

Species: Cd

Species: Te





Cohesive energy versus lattice constant curve for monoatomic cubic lattices v003

Creators:
Contributor: karls
Publication Year: 2019
DOI: https://doi.org/10.25950/64cb38c5

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.
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)
Cohesive energy versus lattice constant curve for bcc Cd v004 view 1969
Cohesive energy versus lattice constant curve for bcc Te v004 view 2168
Cohesive energy versus lattice constant curve for diamond Cd v004 view 2258
Cohesive energy versus lattice constant curve for diamond Te v004 view 2198
Cohesive energy versus lattice constant curve for fcc Cd v004 view 2069
Cohesive energy versus lattice constant curve for fcc Te v004 view 2282
Cohesive energy versus lattice constant curve for sc Cd v004 view 2616
Cohesive energy versus lattice constant curve for sc Te v004 view 2128


Elastic constants for cubic crystals at zero temperature and pressure v006

Creators: Junhao Li and Ellad Tadmor
Contributor: tadmor
Publication Year: 2019
DOI: https://doi.org/10.25950/5853fb8f

Computes the cubic elastic constants for some common crystal types (fcc, bcc, sc, diamond) by calculating the hessian of the energy density with respect to strain. An estimate of the error associated with the numerical differentiation performed is reported.
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 bcc Cd at zero temperature v006 view 2945
Elastic constants for bcc Te at zero temperature v006 view 2819
Elastic constants for diamond Cd at zero temperature v001 view 7518
Elastic constants for diamond Te at zero temperature v001 view 8552
Elastic constants for fcc Cd at zero temperature v006 view 2819
Elastic constants for fcc Te at zero temperature v006 view 3070
Elastic constants for sc Cd at zero temperature v006 view 2694
Elastic constants for sc Te at zero temperature v006 view 6985


Equilibrium structure and energy for a crystal structure at zero temperature and pressure v002

Creators:
Contributor: ilia
Publication Year: 2024
DOI: https://doi.org/10.25950/2f2c4ad3

Computes the equilibrium crystal structure and energy for an arbitrary crystal at zero temperature and applied stress by performing symmetry-constrained relaxation. The crystal structure is specified using the AFLOW prototype designation. Multiple sets of free parameters corresponding to the crystal prototype may be specified as initial guesses for structure optimization. No guarantee is made regarding the stability of computed equilibria, nor that any are the ground state.
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 crystal structure and energy for Te in AFLOW crystal prototype A_cP1_221_a v002 view 83780
Equilibrium crystal structure and energy for Cd in AFLOW crystal prototype A_hP2_194_c v002 view 57056
Equilibrium crystal structure and energy for Te in AFLOW crystal prototype A_oC2_65_a v002 view 355203
Equilibrium crystal structure and energy for CdTe in AFLOW crystal prototype AB_cF8_216_a_c v002 view 112345
Equilibrium crystal structure and energy for CdTe in AFLOW crystal prototype AB_cF8_225_a_b v002 view 107265
Equilibrium crystal structure and energy for CdTe in AFLOW crystal prototype AB_hP4_186_b_b v002 view 56021
Equilibrium crystal structure and energy for CdTe in AFLOW crystal prototype AB_oC8_63_c_c v002 view 69935


Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007

Creators: Daniel S. Karls and Junhao Li
Contributor: karls
Publication Year: 2019
DOI: https://doi.org/10.25950/2765e3bf

Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.
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 zero-temperature lattice constant for bcc Cd v007 view 1973
Equilibrium zero-temperature lattice constant for bcc Te v007 view 1660
Equilibrium zero-temperature lattice constant for diamond Cd v007 view 2913
Equilibrium zero-temperature lattice constant for diamond Te v007 view 2318
Equilibrium zero-temperature lattice constant for fcc Cd v007 view 2506
Equilibrium zero-temperature lattice constant for fcc Te v007 view 2287
Equilibrium zero-temperature lattice constant for sc Cd v007 view 2506
Equilibrium zero-temperature lattice constant for sc Te v007 view 2193





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SW__MD_335816936951_005.txz Tar+XZ Linux and OS X archive
SW__MD_335816936951_005.zip Zip Windows archive
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