Jump to: Tests | Visualizers | Files | Wiki

Sim_LAMMPS_BOP_ZhouFosterVanSwol_2014_CdTeSe__SM_567065323363_000

Title
A single sentence description.
LAMMPS BOP potential for the Cd-Te-Se system developed by Zhou et al. (2014) v000
Description CdTe/CdSe core/shell structured quantum dots do not suffer from the defects typically seen in lattice-mismatched films and can therefore lead to improved solid-state lighting devices as compared to the multilayered structures (e.g., InxGa1–xN/GaN). To achieve these devices, however, the quantum dots must be optimized with respect to the structural details at an atomistic level. Molecular dynamics simulations are effective for exploring nano structures at a resolution unattainable by experimental techniques. To enable accurate molecular dynamics simulations of CdTe/CdSe core/shell structures, we have developed a full Cd–Te–Se ternary bond-order potential based on the analytical formalisms derived from quantum mechanical theories by Pettifor et al. A variety of elemental and compound configurations (with coordination varying from 1 to 12) including small clusters, bulk lattices, defects, and surfaces are explicitly considered during potential parametrization. More importantly, enormous iterations are performed to strictly ensure that our potential can simulate the correct crystalline growth of the ground-state structures for Cd, Te, and Se elements as well as CdTe, CdSe, and CdTe1–xSex compounds during molecular dynamics vapor deposition simulations. Extensive test simulation results clearly indicate that our new Cd–Te–Se potential has unique advantages over the existing literature potential involving Cd, Te, and Se elements.
Species
The supported atomic species.
Cd, Se, 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 ronmiller
Maintainer ronmiller
Author Ronald E. Miller
Publication Year 2019
Item Citation

This Simulator Model originally published in [1] is archived in OpenKIM [2-4].

[1] Zhou XW, Foster ME, Swol FB van, Martin JE, Wong BM. Analytical Bond-Order Potential for the Cd–Te–Se Ternary System. The Journal of Physical Chemistry C [Internet]. 2014Aug;118(35):20661–79. Available from: https://doi.org/10.1021/jp505915u doi:10.1021/jp505915u

[2] Miller RE. LAMMPS BOP potential for the Cd-Te-Se system developed by Zhou et al. (2014) v000. OpenKIM; 2019. doi:10.25950/e382fcad

[3] 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

[4] 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.
Short KIM ID
The unique KIM identifier code.
SM_567065323363_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.
Sim_LAMMPS_BOP_ZhouFosterVanSwol_2014_CdTeSe__SM_567065323363_000
DOI 10.25950/e382fcad
https://doi.org/10.25950/e382fcad
https://search.datacite.org/works/10.25950/e382fcad
KIM Item TypeSimulator Model
KIM API Version2.1
Simulator Name
The name of the simulator as defined in kimspec.edn.
LAMMPS
Potential Type bop

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
F 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
B vc-forces-numerical-derivative consistency
Forces computed by the model agree with numerical derivatives of the energy; see full description.
Results Files
F 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
N/A 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: Se
Species: Te

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: Se
Species: Te

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: Se
Species: Te

Click on any thumbnail to get a full size image.



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: Se
Species: Te

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: Se
Species: Te

Click on any thumbnail to get a full size image.



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)

Click on any thumbnail to get a full size image.



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)

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: Se
Species: Te

Click on any thumbnail to get a full size image.



Cubic Crystal Basic Properties Table

Species: Cd

Species: Se

Species: Te



Tests

CohesiveEnergyVsLatticeConstant__TD_554653289799_003
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_003 view 4031
CohesiveEnergyVsLatticeConstant_bcc_Se__TE_764191870063_003 view 3615
CohesiveEnergyVsLatticeConstant_bcc_Te__TE_397167524412_003 view 3615
CohesiveEnergyVsLatticeConstant_diamond_Cd__TE_545990130600_003 view 3455
CohesiveEnergyVsLatticeConstant_diamond_Se__TE_243450496428_003 view 3295
CohesiveEnergyVsLatticeConstant_diamond_Te__TE_601192225627_003 view 3135
CohesiveEnergyVsLatticeConstant_fcc_Cd__TE_599791424648_003 view 4446
CohesiveEnergyVsLatticeConstant_fcc_Se__TE_257861546301_003 view 3615
CohesiveEnergyVsLatticeConstant_fcc_Te__TE_328700164268_003 view 3743
CohesiveEnergyVsLatticeConstant_sc_Cd__TE_055218122902_003 view 3359
CohesiveEnergyVsLatticeConstant_sc_Se__TE_175176896083_003 view 3359
CohesiveEnergyVsLatticeConstant_sc_Te__TE_904012952447_003 view 3551
ElasticConstantsCubic__TD_011862047401_006
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)
ElasticConstantsCubic_bcc_Cd__TE_245682693622_006 view 7677
ElasticConstantsCubic_bcc_Se__TE_570155512535_006 view 6462
ElasticConstantsCubic_bcc_Te__TE_919082915066_006 view 6110
ElasticConstantsCubic_diamond_Cd__TE_722217320416_001 view 12156
ElasticConstantsCubic_diamond_Se__TE_834307611096_001 view 15323
ElasticConstantsCubic_diamond_Te__TE_785523912988_001 view 12028
ElasticConstantsCubic_fcc_Cd__TE_833871902473_006 view 12060
ElasticConstantsCubic_fcc_Se__TE_865715510467_006 view 8317
ElasticConstantsCubic_fcc_Te__TE_179694729708_006 view 12636
ElasticConstantsCubic_sc_Cd__TE_828237696373_006 view 6238
ElasticConstantsCubic_sc_Se__TE_879795182655_006 view 7933
ElasticConstantsCubic_sc_Te__TE_102118023190_006 view 3263
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 7771
ElasticConstantsHexagonal_hcp_Se__TE_893724659925_003 view 7674
ElasticConstantsHexagonal_hcp_Te__TE_933391225366_003 view 7577
LatticeConstantCubicEnergy__TD_475411767977_007
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_007 view 7869
LatticeConstantCubicEnergy_bcc_Se__TE_954125075400_007 view 8253
LatticeConstantCubicEnergy_bcc_Te__TE_906708747104_007 view 10364
LatticeConstantCubicEnergy_diamond_Cd__TE_434909302061_007 view 3452093
LatticeConstantCubicEnergy_diamond_Se__TE_460060820010_007 view 3359805
LatticeConstantCubicEnergy_diamond_Te__TE_914573385089_007 view 4386971
LatticeConstantCubicEnergy_fcc_Cd__TE_935448828097_007 view 68041
LatticeConstantCubicEnergy_fcc_Se__TE_777114209503_007 view 32149
LatticeConstantCubicEnergy_fcc_Te__TE_381258476305_007 view 50063
LatticeConstantCubicEnergy_sc_Cd__TE_670421747557_007 view 6398
LatticeConstantCubicEnergy_sc_Se__TE_681430325663_007 view 7677
LatticeConstantCubicEnergy_sc_Te__TE_170278896351_007 view 6366
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 112403
LatticeConstantHexagonalEnergy_hcp_Se__TE_751906788772_004 view 99569
LatticeConstantHexagonalEnergy_hcp_Te__TE_974800903670_004 view 94346




Wiki

Wiki is ready to accept new content.

Login to edit Wiki content