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SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003

Interatomic potential for Cadmium (Cd), Mercury (Hg), Selenium (Se), Sulfur (S), Tellurium (Te), Zinc (Zn).
Use this Potential

Title
A single sentence description.
Stillinger-Weber potential for the Zn-Cd-Hg-S-Se-Te system developed by Zhou et al. (2013) v003
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 Mingjian Wen
Maintainer Mingjian Wen
Implementer Mingjian Wen
Developer Xiaowang Zhou
Donald K. Ward
J. E. Martin
F. B. van Swol
J.L. Cruz-Campa
D. Zubia
Publication Year 2021
How to Cite

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) v003. OpenKIM; 2021. doi:10.25950/8846e83d

[5] Stillinger-Weber (SW) Model Driver v005. OpenKIM; 2021. doi:10.25950/934dca3e

[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_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.
SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003
DOI 10.25950/8846e83d
https://doi.org/10.25950/8846e83d
https://search.datacite.org/works/10.25950/8846e83d
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_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_002

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


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


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


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


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 940
Cohesive energy versus lattice constant curve for bcc Hg v003 view 877
Cohesive energy versus lattice constant curve for bcc S v003 view 971
Cohesive energy versus lattice constant curve for bcc Se v003 view 1096
Cohesive energy versus lattice constant curve for bcc Te v003 view 1034
Cohesive energy versus lattice constant curve for bcc Zn v003 view 1002
Cohesive energy versus lattice constant curve for diamond Cd v003 view 1065
Cohesive energy versus lattice constant curve for diamond Hg v003 view 1096
Cohesive energy versus lattice constant curve for diamond S v003 view 971
Cohesive energy versus lattice constant curve for diamond Se v003 view 846
Cohesive energy versus lattice constant curve for diamond Te v003 view 1002
Cohesive energy versus lattice constant curve for diamond Zn v003 view 1128
Cohesive energy versus lattice constant curve for fcc Cd v003 view 1034
Cohesive energy versus lattice constant curve for fcc Hg v003 view 877
Cohesive energy versus lattice constant curve for fcc S v003 view 1034
Cohesive energy versus lattice constant curve for fcc Se v003 view 940
Cohesive energy versus lattice constant curve for fcc Te v003 view 971
Cohesive energy versus lattice constant curve for fcc Zn v003 view 1096
Cohesive energy versus lattice constant curve for sc Cd v003 view 1002
Cohesive energy versus lattice constant curve for sc Hg v003 view 1096
Cohesive energy versus lattice constant curve for sc S v003 view 971
Cohesive energy versus lattice constant curve for sc Se v003 view 971
Cohesive energy versus lattice constant curve for sc Te v003 view 908
Cohesive energy versus lattice constant curve for sc Zn v003 view 1034


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 3007
Elastic constants for bcc Hg at zero temperature v006 view 2757
Elastic constants for bcc S at zero temperature v006 view 3007
Elastic constants for bcc Se at zero temperature v006 view 2694
Elastic constants for bcc Te at zero temperature v006 view 2569
Elastic constants for bcc Zn at zero temperature v006 view 2913
Elastic constants for diamond Cd at zero temperature v001 view 4511
Elastic constants for diamond Hg at zero temperature v001 view 4166
Elastic constants for diamond S at zero temperature v001 view 5106
Elastic constants for diamond Se at zero temperature v001 view 5357
Elastic constants for diamond Te at zero temperature v001 view 4104
Elastic constants for diamond Zn at zero temperature v001 view 4354
Elastic constants for fcc Cd at zero temperature v006 view 3133
Elastic constants for fcc Hg at zero temperature v006 view 7111
Elastic constants for fcc S at zero temperature v006 view 3101
Elastic constants for fcc Se at zero temperature v006 view 2757
Elastic constants for fcc Te at zero temperature v006 view 11622
Elastic constants for fcc Zn at zero temperature v006 view 2882
Elastic constants for sc Cd at zero temperature v006 view 10619
Elastic constants for sc Hg at zero temperature v006 view 2694
Elastic constants for sc S at zero temperature v006 view 2757
Elastic constants for sc Se at zero temperature v006 view 11434
Elastic constants for sc Te at zero temperature v006 view 2725
Elastic constants for sc Zn at zero temperature v006 view 2882


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 1942
Equilibrium zero-temperature lattice constant for bcc Hg v007 view 1942
Equilibrium zero-temperature lattice constant for bcc S v007 view 2130
Equilibrium zero-temperature lattice constant for bcc Se v007 view 2067
Equilibrium zero-temperature lattice constant for bcc Te v007 view 2475
Equilibrium zero-temperature lattice constant for bcc Zn v007 view 2099
Equilibrium zero-temperature lattice constant for diamond Cd v007 view 2130
Equilibrium zero-temperature lattice constant for diamond Hg v007 view 2036
Equilibrium zero-temperature lattice constant for diamond S v007 view 2381
Equilibrium zero-temperature lattice constant for diamond Se v007 view 2287
Equilibrium zero-temperature lattice constant for diamond Te v007 view 2381
Equilibrium zero-temperature lattice constant for diamond Zn v007 view 2318
Equilibrium zero-temperature lattice constant for fcc Cd v007 view 1911
Equilibrium zero-temperature lattice constant for fcc Hg v007 view 1973
Equilibrium zero-temperature lattice constant for fcc S v007 view 2569
Equilibrium zero-temperature lattice constant for fcc Se v007 view 2537
Equilibrium zero-temperature lattice constant for fcc Te v007 view 2287
Equilibrium zero-temperature lattice constant for fcc Zn v007 view 2318
Equilibrium zero-temperature lattice constant for sc Cd v007 view 1848
Equilibrium zero-temperature lattice constant for sc Hg v007 view 1848
Equilibrium zero-temperature lattice constant for sc S v007 view 2443
Equilibrium zero-temperature lattice constant for sc Se v007 view 2349
Equilibrium zero-temperature lattice constant for sc Te v007 view 2569
Equilibrium zero-temperature lattice constant for sc Zn v007 view 2193


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 19672
Equilibrium lattice constants for hcp Hg v005 view 19985
Equilibrium lattice constants for hcp S v005 view 23087
Equilibrium lattice constants for hcp Se v005 view 21959
Equilibrium lattice constants for hcp Te v005 view 23650
Equilibrium lattice constants for hcp Zn v005 view 19014





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