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SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_002

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
Contributor Mwen
Maintainer Mwen
Author Mingjian Wen
Publication Year 2018
Source Citations
A citation to primary published work(s) that describe this KIM Item.

Stillinger FH, Weber TA (1985) Computer simulation of local order in condensed phases of silicon. Physical Review B 31(8):5262–5271. doi:10.1103/PhysRevB.31.5262

Tadmor EB, Miller RE (2011) Modeling Materials: Continuum, Atomistic and Multiscale Techniques (Cambridge University Press).

Zhou XW, et al. (2013) Stillinger–Weber potential for the II-VI elements Zn-Cd-Hg-S-Se-Te. Physical Review B 88(8):085309. doi:10.1103/PhysRevB.88.085309

Item Citation Click here to download a citation in BibTeX format.
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 Stand-alone Model (software implementation of an interatomic model); Parameterized Model (parameter file to be read in by a Model Driver); Model Driver (software implementation of an interatomic model that reads in parameters).
Parameterized Model using Model Driver SW__MD_335816936951_004
DriverSW__MD_335816936951_004
KIM API Version2.0
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

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

Click on any thumbnail to get a full size image.



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

Click on any thumbnail to get a full size image.



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

Click on any thumbnail to get a full size image.



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

Click on any thumbnail to get a full size image.



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: Se
Species: Te
Species: Zn

Click on any thumbnail to get a full size image.



Cubic Crystal Basic Properties Table

Species: Cd

Species: Hg

Species: S

Species: Se

Species: Te

Species: Zn



Tests

CohesiveEnergyVsLatticeConstant__TD_554653289799_002
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)
CohesiveEnergyVsLatticeConstant_bcc_Cd__TE_757382278447_002 view 1315
CohesiveEnergyVsLatticeConstant_bcc_Hg__TE_284425144200_002 view 1348
CohesiveEnergyVsLatticeConstant_bcc_S__TE_236749031642_002 view 1540
CohesiveEnergyVsLatticeConstant_bcc_Se__TE_764191870063_002 view 1636
CohesiveEnergyVsLatticeConstant_bcc_Te__TE_397167524412_002 view 1668
CohesiveEnergyVsLatticeConstant_bcc_Zn__TE_713640304306_002 view 1925
CohesiveEnergyVsLatticeConstant_diamond_Cd__TE_545990130600_002 view 1155
CohesiveEnergyVsLatticeConstant_diamond_Hg__TE_422233369624_002 view 1091
CohesiveEnergyVsLatticeConstant_diamond_S__TE_690800658487_002 view 1123
CohesiveEnergyVsLatticeConstant_diamond_Se__TE_243450496428_002 view 1476
CohesiveEnergyVsLatticeConstant_diamond_Te__TE_601192225627_002 view 1027
CohesiveEnergyVsLatticeConstant_diamond_Zn__TE_799566657362_002 view 1251
CohesiveEnergyVsLatticeConstant_fcc_Cd__TE_599791424648_002 view 1604
CohesiveEnergyVsLatticeConstant_fcc_Hg__TE_195172953644_002 view 1283
CohesiveEnergyVsLatticeConstant_fcc_S__TE_562587649704_002 view 1444
CohesiveEnergyVsLatticeConstant_fcc_Se__TE_257861546301_002 view 1957
CohesiveEnergyVsLatticeConstant_fcc_Te__TE_328700164268_002 view 1701
CohesiveEnergyVsLatticeConstant_fcc_Zn__TE_815588657537_002 view 1797
CohesiveEnergyVsLatticeConstant_sc_Cd__TE_055218122902_002 view 1380
CohesiveEnergyVsLatticeConstant_sc_Hg__TE_539541612392_002 view 1636
CohesiveEnergyVsLatticeConstant_sc_S__TE_085816116079_002 view 1572
CohesiveEnergyVsLatticeConstant_sc_Se__TE_175176896083_002 view 1476
CohesiveEnergyVsLatticeConstant_sc_Te__TE_904012952447_002 view 1219
CohesiveEnergyVsLatticeConstant_sc_Zn__TE_790323765604_002 view 1861
ElasticConstantsCubic__TD_011862047401_004
Computes the cubic elastic constants for some common crystal types (fcc, bcc, sc) 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)
ElasticConstantsCubic_bcc_Cd__TE_245682693622_004 view 1380
ElasticConstantsCubic_bcc_Hg__TE_824770580587_004 view 2182
ElasticConstantsCubic_bcc_S__TE_949083098829_004 view 1701
ElasticConstantsCubic_bcc_Se__TE_570155512535_004 view 1925
ElasticConstantsCubic_bcc_Te__TE_919082915066_004 view 1733
ElasticConstantsCubic_bcc_Zn__TE_286062544626_004 view 1925
ElasticConstantsCubic_fcc_Cd__TE_833871902473_004 view 1957
ElasticConstantsCubic_fcc_Hg__TE_828407621313_004 view 2150
ElasticConstantsCubic_fcc_S__TE_711736518885_004 view 2053
ElasticConstantsCubic_fcc_Se__TE_865715510467_004 view 1765
ElasticConstantsCubic_fcc_Te__TE_179694729708_004 view 1572
ElasticConstantsCubic_fcc_Zn__TE_912900439421_004 view 1829
ElasticConstantsCubic_sc_Cd__TE_828237696373_004 view 1476
ElasticConstantsCubic_sc_Hg__TE_809928444793_004 view 2150
ElasticConstantsCubic_sc_S__TE_258290086299_004 view 1091
ElasticConstantsCubic_sc_Se__TE_879795182655_004 view 1797
ElasticConstantsCubic_sc_Te__TE_102118023190_004 view 1476
ElasticConstantsCubic_sc_Zn__TE_617347691220_004 view 1380
ElasticConstantsHexagonal__TD_612503193866_003
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)
ElasticConstantsHexagonal_hcp_Cd__TE_905828054853_003 view 3409
ElasticConstantsHexagonal_hcp_Hg__TE_650213893204_003 view 3079
ElasticConstantsHexagonal_hcp_S__TE_647103039326_003 view 2529
ElasticConstantsHexagonal_hcp_Se__TE_893724659925_003 view 3116
ElasticConstantsHexagonal_hcp_Te__TE_933391225366_003 view 3079
ElasticConstantsHexagonal_hcp_Zn__TE_632923676253_003 view 3555
LatticeConstantCubicEnergy__TD_475411767977_006
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)
LatticeConstantCubicEnergy_bcc_Cd__TE_984897592545_006 view 1059
LatticeConstantCubicEnergy_bcc_Hg__TE_833838261644_006 view 866
LatticeConstantCubicEnergy_bcc_S__TE_130588168329_006 view 1283
LatticeConstantCubicEnergy_bcc_Se__TE_954125075400_006 view 995
LatticeConstantCubicEnergy_bcc_Te__TE_906708747104_006 view 1059
LatticeConstantCubicEnergy_bcc_Zn__TE_566433215364_006 view 1091
LatticeConstantCubicEnergy_diamond_Cd__TE_434909302061_006 view 1123
LatticeConstantCubicEnergy_diamond_Hg__TE_363552918934_006 view 963
LatticeConstantCubicEnergy_diamond_S__TE_582794783472_006 view 898
LatticeConstantCubicEnergy_diamond_Se__TE_460060820010_006 view 1572
LatticeConstantCubicEnergy_diamond_Te__TE_914573385089_006 view 1123
LatticeConstantCubicEnergy_diamond_Zn__TE_595825106937_006 view 1412
LatticeConstantCubicEnergy_fcc_Cd__TE_935448828097_006 view 1251
LatticeConstantCubicEnergy_fcc_Hg__TE_614197164785_006 view 1123
LatticeConstantCubicEnergy_fcc_S__TE_531894700060_006 view 1251
LatticeConstantCubicEnergy_fcc_Se__TE_777114209503_006 view 1155
LatticeConstantCubicEnergy_fcc_Te__TE_381258476305_006 view 1059
LatticeConstantCubicEnergy_fcc_Zn__TE_920752118727_006 view 1091
LatticeConstantCubicEnergy_sc_Cd__TE_670421747557_006 view 1027
LatticeConstantCubicEnergy_sc_Hg__TE_960974263379_006 view 995
LatticeConstantCubicEnergy_sc_S__TE_361985763049_006 view 834
LatticeConstantCubicEnergy_sc_Se__TE_681430325663_006 view 706
LatticeConstantCubicEnergy_sc_Te__TE_170278896351_006 view 834
LatticeConstantCubicEnergy_sc_Zn__TE_528189378534_006 view 770
LatticeConstantHexagonalEnergy__TD_942334626465_004
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)
LatticeConstantHexagonalEnergy_hcp_Cd__TE_424501117674_004 view 10556
LatticeConstantHexagonalEnergy_hcp_Hg__TE_447472032902_004 view 9273
LatticeConstantHexagonalEnergy_hcp_S__TE_237886957846_004 view 11472
LatticeConstantHexagonalEnergy_hcp_Se__TE_751906788772_004 view 8760
LatticeConstantHexagonalEnergy_hcp_Te__TE_974800903670_004 view 8467
LatticeConstantHexagonalEnergy_hcp_Zn__TE_018064221004_004 view 9237


Errors

  • No Errors associated with this Model




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