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Sim_LAMMPS_BOP_WardZhouWong_2013_CdZnTe__SM_010061267051_000

Interatomic potential for Cadmium (Cd), Tellurium (Te), Zinc (Zn).
Use this Potential

Title
A single sentence description.
LAMMPS BOP potential for the Cd-Zn-Te system developed by Ward et al. (2013) v000
Description Identified as "version 2" of Sim_LAMMPS_BOP_WardZhouWong_2012_CdZnTe__SM_409035133405_000.

Abstract:

This paper reports an updated parameterization for a CdTe bond order potential. The original potential is a rigorously parameterized analytical bond order potential for ternary the Cd-Zn-Te systems. This potential effectively captures property trends of multiple Cd, Zn, Te, CdZn, CdTe, ZnTe, and Cd(1-x)Zn(x)Te phases including clusters, lattices, defects, and surfaces. It also enables crystalline growth simulations of stoichiometric compounds/alloys from non-stoichiometric vapors. However, the potential over predicts the zinc-blende CdTe lattice constant compared to experimental data. Here, we report a refined analytical Cd-Zn-Te bond order potential parameterization that predicts a better CdTe lattice constant. Characteristics of the second potential are given based on comparisons with both literature potentials and the quantum mechanical calculations.
Species
The supported atomic species.
Cd, Te, Zn
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 Ronald E. Miller
Maintainer Ronald E. Miller
Developer Bryan M. Wong
Xiaowang Zhou
Donald K. Ward
F. P. Doty
Published on KIM 2019
How to Cite

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

[1] Ward DK, Zhou X, Wong BM, Doty FP. A refined parameterization of the analytical Cd–Zn–Te bond-order potential. Journal of Molecular Modeling [Internet]. 2013Nov;19(12):5469–77. Available from: https://doi.org/10.1007/s00894-013-2004-8 doi:10.1007/s00894-013-2004-8 — (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] Wong BM, Zhou X, Ward DK, Doty FP. LAMMPS BOP potential for the Cd-Zn-Te system developed by Ward et al. (2013) v000. OpenKIM; 2019. doi:10.25950/eccabac6

[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.
Citations

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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.
SM_010061267051_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_WardZhouWong_2013_CdZnTe__SM_010061267051_000
DOI 10.25950/eccabac6
https://doi.org/10.25950/eccabac6
https://commons.datacite.org/doi.org/10.25950/eccabac6
KIM Item TypeSimulator Model
KIM API Version2.1
Simulator Name
The name of the simulator as defined in kimspec.edn.
LAMMPS
Potential Type bop
Simulator Potential bop
Run Compatibility portable-models

(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
N/A 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
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
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


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: Zn
Species: Cd
Species: Te


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
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: Cd
Species: Zn
Species: Te


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: Zn
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: Cd
Species: Zn
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: Cd
Species: Te
Species: Zn


Cubic Crystal Basic Properties Table

Species: Cd

Species: Te

Species: Zn





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 v003 view 3999
Cohesive energy versus lattice constant curve for bcc Te v004 view 11498
Cohesive energy versus lattice constant curve for bcc Zn v004 view 17167
Cohesive energy versus lattice constant curve for diamond Cd v004 view 12368
Cohesive energy versus lattice constant curve for diamond Te v003 view 3167
Cohesive energy versus lattice constant curve for diamond Zn v003 view 3487
Cohesive energy versus lattice constant curve for fcc Cd v003 view 4287
Cohesive energy versus lattice constant curve for fcc Te v003 view 3871
Cohesive energy versus lattice constant curve for fcc Zn v003 view 4319
Cohesive energy versus lattice constant curve for sc Cd v003 view 3647
Cohesive energy versus lattice constant curve for sc Te v003 view 3455
Cohesive energy versus lattice constant curve for sc Zn v003 view 3679


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 7262
Elastic constants for bcc Te at zero temperature v006 view 6622
Elastic constants for bcc Zn at zero temperature v006 view 8477
Elastic constants for diamond Cd at zero temperature v001 view 11740
Elastic constants for diamond Te at zero temperature v001 view 9821
Elastic constants for diamond Zn at zero temperature v001 view 18202
Elastic constants for fcc Cd at zero temperature v006 view 12220
Elastic constants for fcc Te at zero temperature v006 view 12284
Elastic constants for fcc Zn at zero temperature v006 view 7901
Elastic constants for sc Cd at zero temperature v006 view 6526
Elastic constants for sc Te at zero temperature v006 view 3935
Elastic constants for sc Zn at zero temperature v006 view 5246


Elastic constants for hexagonal crystals at zero temperature v003

Creators: Junhao Li
Contributor: jl2922
Publication Year: 2018
DOI: https://doi.org/10.25950/2e4b93d9

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 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 hcp Cd at zero temperature view 7642
Elastic constants for hcp Te at zero temperature view 7448
Elastic constants for hcp Zn at zero temperature view 8899


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 57236
Equilibrium crystal structure and energy for Cd in AFLOW crystal prototype A_hP2_194_c v002 view 54380
Equilibrium crystal structure and energy for Zn in AFLOW crystal prototype A_hP2_194_c v002 view 94676
Equilibrium crystal structure and energy for CdTeZn in AFLOW crystal prototype AB2C_tI16_122_b_d_a v001 view 68902
Equilibrium crystal structure and energy for CdTe in AFLOW crystal prototype AB_cF8_216_a_c v002 view 120664
Equilibrium crystal structure and energy for TeZn in AFLOW crystal prototype AB_cF8_216_a_c v002 view 85550
Equilibrium crystal structure and energy for CdTe in AFLOW crystal prototype AB_cF8_225_a_b v002 view 75950
Equilibrium crystal structure and energy for TeZn in AFLOW crystal prototype AB_cF8_225_a_b v002 view 105498
Equilibrium crystal structure and energy for CdTe in AFLOW crystal prototype AB_hP4_186_b_b v002 view 63433
Equilibrium crystal structure and energy for TeZn in AFLOW crystal prototype AB_hP4_186_b_b v002 view 81866
Equilibrium crystal structure and energy for TeZn in AFLOW crystal prototype AB_hP6_181_c_d v002 view 51707


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 7357
Equilibrium zero-temperature lattice constant for bcc Te v007 view 10844
Equilibrium zero-temperature lattice constant for bcc Zn v007 view 8317
Equilibrium zero-temperature lattice constant for diamond Cd v007 view 3341763
Equilibrium zero-temperature lattice constant for diamond Te v007 view 4396184
Equilibrium zero-temperature lattice constant for diamond Zn v007 view 898155
Equilibrium zero-temperature lattice constant for fcc Cd v007 view 66473
Equilibrium zero-temperature lattice constant for fcc Te v007 view 50894
Equilibrium zero-temperature lattice constant for fcc Zn v007 view 17690
Equilibrium zero-temperature lattice constant for sc Cd v007 view 6430
Equilibrium zero-temperature lattice constant for sc Te v007 view 6270
Equilibrium zero-temperature lattice constant for sc Zn v007 view 6078


Equilibrium lattice constants for hexagonal bulk structures at zero temperature and pressure v004

Creators: Junhao Li
Contributor: jl2922
Publication Year: 2018
DOI: https://doi.org/10.25950/25bcc28b

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 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 lattice constants for hcp Te view 80771


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 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 lattice constants for hcp Cd v005 view 1622522
Equilibrium lattice constants for hcp Zn v005 view 1017509


CohesiveEnergyVsLatticeConstant__TD_554653289799_003

EquilibriumCrystalStructure__TD_457028483760_002
Test Error Categories Link to Error page
Equilibrium crystal structure and energy for Te in AFLOW crystal prototype A_hP3_152_a v002 other view
Equilibrium crystal structure and energy for Te in AFLOW crystal prototype A_hR1_166_a v002 other view
Equilibrium crystal structure and energy for Te in AFLOW crystal prototype A_oC2_65_a v002 other view
Equilibrium crystal structure and energy for Te in AFLOW crystal prototype A_oP4_26_2a v002 other view
Equilibrium crystal structure and energy for Te in AFLOW crystal prototype A_oP4_55_g v002 other view
Equilibrium crystal structure and energy for TeZn in AFLOW crystal prototype AB_hP6_144_a_a v002 other view
Equilibrium crystal structure and energy for CdTe in AFLOW crystal prototype AB_hP6_152_a_b v002 other view
Equilibrium crystal structure and energy for TeZn in AFLOW crystal prototype AB_hP6_152_a_b v002 other view
Equilibrium crystal structure and energy for CdTe in AFLOW crystal prototype AB_oC8_63_c_c v002 other view
Equilibrium crystal structure and energy for TeZn in AFLOW crystal prototype AB_oC8_63_c_c v002 other view
Equilibrium crystal structure and energy for CdTe in AFLOW crystal prototype AB_oP2_25_a_b v002 other view

No Driver
Verification Check Error Categories Link to Error page
MemoryLeak__VC_561022993723_004 other view
PeriodicitySupport__VC_895061507745_004 other view



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