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Sim_LAMMPS_BOP_WardZhouWong_2012_CdZnTe__SM_409035133405_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. (2012) v000
Description Cd-Zn-Te ternary alloyed semiconductor compounds are key materials in radiation detection and photovoltaic applications. Currently, crystalline defects such as dislocations limit the performance of these materials. Atomistic simulations are a powerful method for exploring crystalline defects at a resolution unattainable by experimental techniques. To enable accurate atomistic simulations of defects in the Cd-Zn-Te systems, we develop a full Cd-Zn-Te ternary bond-order potential. This Cd-Zn-Te potential has numerous unique advantages over other potential formulations: (1) It is analytically derived from quantum mechanical theories and is therefore more likely to be transferable to environments that are not explicitly tested. (2) 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 parameterization. As a result, the potential captures structural and property trends close to those seen in experiments and quantum mechanical calculations and provides a good description of melting temperature, defect characteristics, and surface reconstructions. (3) Most importantly, this potential is validated to correctly predict the crystalline growth of the ground-state structures for Cd, Zn, Te elements as well as CdTe, ZnTe, and Cd1−xZnxTe compounds during highly challenging molecular dynamics vapor deposition simulations.
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 ronmiller
Maintainer ronmiller
Creator Ronald E. Miller
Publication Year 2019
Item Citation

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

[1] Ward DK, Zhou XW, Wong BM, Doty FP, Zimmerman JA. Analytical bond-order potential for the Cd-Zn-Te ternary system. Physical Review B [Internet]. 2012Dec;86(24). Available from: https://doi.org/10.1103/physrevb.86.245203 doi:10.1103/physrevb.86.245203 — (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] LAMMPS BOP potential for the Cd-Zn-Te system developed by Ward et al. (2012) v000. OpenKIM; 2019. doi:10.25950/e3934655

[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.
Funding Not available
Short KIM ID
The unique KIM identifier code.
SM_409035133405_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_2012_CdZnTe__SM_409035133405_000
DOI 10.25950/e3934655
https://doi.org/10.25950/e3934655
https://search.datacite.org/works/10.25950/e3934655
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

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: Te
Species: Zn


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: Cd
Species: Te


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: Te
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: 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: Te
Species: Zn
Species: Cd


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: Te
Species: Cd
Species: Zn


Cubic Crystal Basic Properties Table

Species: Cd

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 3999
Cohesive energy versus lattice constant curve for bcc Te v003 view 3487
Cohesive energy versus lattice constant curve for bcc Zn v003 view 4287
Cohesive energy versus lattice constant curve for diamond Cd v003 view 3711
Cohesive energy versus lattice constant curve for diamond Te v003 view 3423
Cohesive energy versus lattice constant curve for diamond Zn v003 view 3615
Cohesive energy versus lattice constant curve for fcc Cd v003 view 3999
Cohesive energy versus lattice constant curve for fcc Te v003 view 3903
Cohesive energy versus lattice constant curve for fcc Zn v003 view 4382
Cohesive energy versus lattice constant curve for sc Cd v003 view 3775
Cohesive energy versus lattice constant curve for sc Te v003 view 3199
Cohesive energy versus lattice constant curve for sc Zn v003 view 3519


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 7613
Elastic constants for bcc Te at zero temperature v006 view 6302
Elastic constants for bcc Zn at zero temperature v006 view 10045
Elastic constants for diamond Cd at zero temperature v001 view 16090
Elastic constants for diamond Te at zero temperature v001 view 14299
Elastic constants for diamond Zn at zero temperature v001 view 22424
Elastic constants for fcc Cd at zero temperature v006 view 11484
Elastic constants for fcc Te at zero temperature v006 view 12572
Elastic constants for fcc Zn at zero temperature v006 view 9565
Elastic constants for sc Cd at zero temperature v006 view 6622
Elastic constants for sc Te at zero temperature v006 view 3391
Elastic constants for sc Zn at zero temperature v006 view 5374


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 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 view 9770
Elastic constants for hcp Te at zero temperature view 7739
Elastic constants for hcp Zn at zero temperature view 11769


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 8285
Equilibrium zero-temperature lattice constant for bcc Te v007 view 10428
Equilibrium zero-temperature lattice constant for bcc Zn v007 view 7837
Equilibrium zero-temperature lattice constant for diamond Cd v007 view 3510153
Equilibrium zero-temperature lattice constant for diamond Te v007 view 4391386
Equilibrium zero-temperature lattice constant for diamond Zn v007 view 947706
Equilibrium zero-temperature lattice constant for fcc Cd v007 view 65929
Equilibrium zero-temperature lattice constant for fcc Te v007 view 51566
Equilibrium zero-temperature lattice constant for fcc Zn v007 view 18937
Equilibrium zero-temperature lattice constant for sc Cd v007 view 6398
Equilibrium zero-temperature lattice constant for sc Te v007 view 6558
Equilibrium zero-temperature lattice constant for sc Zn v007 view 6334


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 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 view 126429
Equilibrium lattice constants for hcp Te view 104406
Equilibrium lattice constants for hcp Zn view 144518




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