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SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_002

Interatomic potential for Cadmium (Cd), Mercury (Hg), Selenium (Se), Sulfur (S), Tellurium (Te), Zinc (Zn).
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Title
A single sentence description.
Stillinger-Weber potential for the Zn-Cd-Hg-S-Se-Te system developed by Zhou et al. (2013) v002
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.
Bulk and multilayered thin film crystals of II-VI semiconductor compounds are the leading materials for infrared sensing, gamma-ray detection, photovoltaics, and quantum dot lighting applications. The key to achieving high performance for these applications is reducing crystallographic defects. Unfortunately, past efforts to improve these materials have been prolonged due to a lack of understanding with regards to defect formation and evolution mechanisms. To enable high-fidelity and high-efficiency atomistic simulations of defect mechanisms, this paper develops a Stillinger-Weber interatomic potential database for semiconductor compounds composed of the major II-VI elements Zn, Cd, Hg, S, Se, and Te. The potential's fidelity is achieved by optimizing all the pertinent model parameters, by imposing reasonable energy trends to correctly capture the transformation between elemental, solid solution, and compound phases, and by capturing exactly the experimental cohesive energies, lattice constants, and bulk moduli of all binary compounds. Verification tests indicate that our model correctly predicts crystalline growth of all binary compounds during molecular dynamics simulations of vapor deposition. Two stringent cases convincingly show that our potential is applicable for a variety of compound configurations involving all the six elements considered here. In the first case, we demonstrate a successful molecular dynamics simulation of crystalline growth of an alloyed (Cd_0.28Zn_0.68Hg_0.04) (Te_0.20Se_0.18S_0.62) compound on a ZnS substrate. In the second case, we demonstrate the predictive power of our model on defects, such as misfit dislocations, stacking faults, and subgrain nucleation, using a complex growth simulation of ZnS/CdSe/HgTe multilayers that also contain all the six elements considered here. Using CdTe as a case study, a comprehensive comparison of our potential with literature potentials is also made. Finally, we also propose unique insights for improving the Stillinger-Weber potential in future developments.
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 Mwen
Maintainer Mwen
Creator Mingjian Wen
Publication Year 2018
Item Citation

This Model originally published in [1-3] is archived in OpenKIM [4-7].

[1] Stillinger FH, Weber TA. Computer simulation of local order in condensed phases of silicon. Physical Review B. 1985Apr;31(8):5262–71. doi:10.1103/PhysRevB.31.5262

[2] Tadmor EB, Miller RE. Modeling Materials: Continuum, Atomistic and Multiscale Techniques. Cambridge University Press; 2011.

[3] Zhou XW, Ward DK, Martin JE, Swol FB van, Cruz-Campa JL, Zubia D. Stillinger–Weber potential for the II-VI elements Zn-Cd-Hg-S-Se-Te. Physical Review B. 2013Aug;88(8):085309. doi:10.1103/PhysRevB.88.085309 — (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.

[4] Stillinger-Weber potential for the Zn-Cd-Hg-S-Se-Te system developed by Zhou et al. (2013) v002. OpenKIM; 2018. doi:10.25950/b965e36f

[5] Stillinger-Weber (SW) Model Driver v004. OpenKIM; 2018. doi:10.25950/f3abd2d6

[6] 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

[7] 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.
Funding Not available
Short KIM ID
The unique KIM identifier code.
MO_503261197030_002
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_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_002
DOI 10.25950/b965e36f
https://doi.org/10.25950/b965e36f
https://search.datacite.org/works/10.25950/b965e36f
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_004
DriverSW__MD_335816936951_004
KIM API Version2.0
Potential Type sw
Previous Version SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_001

Verification Check Dashboard

(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
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
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

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.

Species: Te
Species: Hg
Species: Zn
Species: Se
Species: S
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: S
Species: Cd
Species: Te
Species: Se
Species: Hg
Species: Zn


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: S
Species: Te
Species: Se
Species: Hg
Species: Cd
Species: Zn


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: Hg
Species: S
Species: Te
Species: Cd
Species: Zn
Species: Se


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: Hg
Species: Zn
Species: S
Species: Cd
Species: Se
Species: Te


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: Se
Species: Zn
Species: Hg
Species: Cd
Species: Te
Species: S


Cubic Crystal Basic Properties Table

Species: Cd

Species: Hg

Species: S

Species: Se

Species: Te

Species: Zn



Tests



Cohesive energy versus lattice constant curve for monoatomic cubic lattices v003

Creators: Daniel S. Karls
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 muliplied 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 v003 view 2239
Cohesive energy versus lattice constant curve for bcc Hg v003 view 2207
Cohesive energy versus lattice constant curve for bcc S v003 view 1983
Cohesive energy versus lattice constant curve for bcc Se v003 view 2367
Cohesive energy versus lattice constant curve for bcc Te v003 view 2303
Cohesive energy versus lattice constant curve for bcc Zn v003 view 2271
Cohesive energy versus lattice constant curve for diamond Cd v003 view 2463
Cohesive energy versus lattice constant curve for diamond Hg v003 view 2463
Cohesive energy versus lattice constant curve for diamond S v003 view 2335
Cohesive energy versus lattice constant curve for diamond Se v003 view 2271
Cohesive energy versus lattice constant curve for diamond Te v003 view 2303
Cohesive energy versus lattice constant curve for diamond Zn v003 view 2335
Cohesive energy versus lattice constant curve for fcc Cd v003 view 2111
Cohesive energy versus lattice constant curve for fcc Hg v003 view 2335
Cohesive energy versus lattice constant curve for fcc S v003 view 2271
Cohesive energy versus lattice constant curve for fcc Se v003 view 2271
Cohesive energy versus lattice constant curve for fcc Te v003 view 2303
Cohesive energy versus lattice constant curve for fcc Zn v003 view 2047
Cohesive energy versus lattice constant curve for sc Cd v003 view 2399
Cohesive energy versus lattice constant curve for sc Hg v003 view 2367
Cohesive energy versus lattice constant curve for sc S v003 view 2271
Cohesive energy versus lattice constant curve for sc Se v003 view 2463
Cohesive energy versus lattice constant curve for sc Te v003 view 1951
Cohesive energy versus lattice constant curve for sc Zn v003 view 2207


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 muliplied 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 1567
Elastic constants for bcc Hg at zero temperature v006 view 1567
Elastic constants for bcc S at zero temperature v006 view 2143
Elastic constants for bcc Se at zero temperature v006 view 6590
Elastic constants for bcc Te at zero temperature v006 view 1599
Elastic constants for bcc Zn at zero temperature v006 view 1631
Elastic constants for diamond Cd at zero temperature v001 view 6014
Elastic constants for diamond Hg at zero temperature v001 view 4926
Elastic constants for diamond S at zero temperature v001 view 3327
Elastic constants for diamond Se at zero temperature v001 view 2591
Elastic constants for diamond Te at zero temperature v001 view 2687
Elastic constants for diamond Zn at zero temperature v001 view 2463
Elastic constants for fcc Cd at zero temperature v006 view 1823
Elastic constants for fcc Hg at zero temperature v006 view 6334
Elastic constants for fcc S at zero temperature v006 view 2239
Elastic constants for fcc Se at zero temperature v006 view 4127
Elastic constants for fcc Te at zero temperature v006 view 5950
Elastic constants for fcc Zn at zero temperature v006 view 2367
Elastic constants for sc Cd at zero temperature v006 view 1695
Elastic constants for sc Hg at zero temperature v006 view 6206
Elastic constants for sc S at zero temperature v006 view 1823
Elastic constants for sc Se at zero temperature v006 view 1695
Elastic constants for sc Te at zero temperature v006 view 2015
Elastic constants for sc Zn at zero temperature v006 view 5886


Elastic constants for hexagonal crystals at zero temperature v004

Creators: Junhao Li
Contributor: jl2922
Publication Year: 2019
DOI: https://doi.org/10.25950/d794c746

Computes the elastic constants for hcp crystals 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 muliplied 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 v004 view 1528
Elastic constants for hcp Hg at zero temperature v004 view 1433
Elastic constants for hcp S at zero temperature v004 view 1560
Elastic constants for hcp Se at zero temperature v004 view 1433
Elastic constants for hcp Te at zero temperature v004 view 1273
Elastic constants for hcp Zn at zero temperature v004 view 1528


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 muliplied 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 1599
Equilibrium zero-temperature lattice constant for bcc Hg v007 view 2239
Equilibrium zero-temperature lattice constant for bcc S v007 view 2111
Equilibrium zero-temperature lattice constant for bcc Se v007 view 2047
Equilibrium zero-temperature lattice constant for bcc Te v007 view 1951
Equilibrium zero-temperature lattice constant for bcc Zn v007 view 1727
Equilibrium zero-temperature lattice constant for diamond Cd v007 view 2079
Equilibrium zero-temperature lattice constant for diamond Hg v007 view 3327
Equilibrium zero-temperature lattice constant for diamond S v007 view 3551
Equilibrium zero-temperature lattice constant for diamond Se v007 view 3103
Equilibrium zero-temperature lattice constant for diamond Te v007 view 3935
Equilibrium zero-temperature lattice constant for diamond Zn v007 view 3775
Equilibrium zero-temperature lattice constant for fcc Cd v007 view 3135
Equilibrium zero-temperature lattice constant for fcc Hg v007 view 2943
Equilibrium zero-temperature lattice constant for fcc S v007 view 2527
Equilibrium zero-temperature lattice constant for fcc Se v007 view 2751
Equilibrium zero-temperature lattice constant for fcc Te v007 view 2207
Equilibrium zero-temperature lattice constant for fcc Zn v007 view 2463
Equilibrium zero-temperature lattice constant for sc Cd v007 view 1631
Equilibrium zero-temperature lattice constant for sc Hg v007 view 1855
Equilibrium zero-temperature lattice constant for sc S v007 view 2207
Equilibrium zero-temperature lattice constant for sc Se v007 view 2335
Equilibrium zero-temperature lattice constant for sc Te v007 view 2367
Equilibrium zero-temperature lattice constant for sc Zn v007 view 1727


Equilibrium lattice constants for hexagonal bulk structures at zero temperature and pressure v005

Creators: Daniel S. Karls and Junhao Li
Contributor: karls
Publication Year: 2019
DOI: https://doi.org/10.25950/c339ca32

Calculates lattice constant of hexagonal bulk structures at zero temperature and pressure by using simplex minimization to minimize the potential energy.
Test Test Results Link to Test Results page Benchmark time
Usertime muliplied 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 v005 view 16555
Equilibrium lattice constants for hcp Hg v005 view 22094
Equilibrium lattice constants for hcp S v005 view 22062
Equilibrium lattice constants for hcp Se v005 view 19133
Equilibrium lattice constants for hcp Te v005 view 25787
Equilibrium lattice constants for hcp Zn v005 view 19324


Errors

  • No Errors associated with this Model




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SW__MD_335816936951_004.zip Zip Windows archive

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