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Three_Body_Stillinger_Weber_CdTeZnSeHgS__MO_503261197030_001

Interatomic potential for Cadmium (Cd), Mercury (Hg), Selenium (Se), Sulfur (S), Tellurium (Te), Zinc (Zn).
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Title
A single sentence description.
A three-body Stillinger-Weber (SW) Model (Parameterization) for Zn-Cd-Hg-S-Se-Te
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.
This is a three-body Stillinger-Weber potential model for the II-VI elements Zn-Cd-Hg-S-Se-Te. It is fitted to reproduce the experimemtal cohesive energy, lattice constant, and bulk modulus.
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
Published on KIM 2018
How to Cite Click here to download this citation in BibTeX format.
Funding Not available
Short KIM ID
The unique KIM identifier code.
MO_503261197030_001
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.
Three_Body_Stillinger_Weber_CdTeZnSeHgS__MO_503261197030_001
Citable Link https://openkim.org/cite/MO_503261197030_001
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 Three_Body_Stillinger_Weber__MD_335816936951_003
DriverThree_Body_Stillinger_Weber__MD_335816936951_003
KIM API Version1.9.5
Previous Version Three_Body_Stillinger_Weber_CdTeZnSeHgS__MO_503261197030_000

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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


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.

(No matching species)

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.

(No matching species)

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.

(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.

(No matching species)

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.

(No matching species)

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.

(No matching species)

Cubic Crystal Basic Properties Table

Species: Cd

Species: Hg

Species: S

Species: Se

Species: Te

Species: Zn





Cohesive energy versus lattice constant curve for monoatomic cubic lattice

Creators: Daniel Karls
Contributor: karls
Publication Year: 2016
DOI: https://doi.org/

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 Cadmium view 1794
Cohesive energy versus lattice constant curve for bcc Mercury view 2369
Cohesive energy versus lattice constant curve for bcc Sulfur view 1651
Cohesive energy versus lattice constant curve for bcc Selenium view 1759
Cohesive energy versus lattice constant curve for bcc Tellurium view 1687
Cohesive energy versus lattice constant curve for bcc Zinc view 2763
Cohesive energy versus lattice constant curve for diamond Cadmium view 2584
Cohesive energy versus lattice constant curve for diamond Mercury view 2369
Cohesive energy versus lattice constant curve for diamond Sulfur view 2476
Cohesive energy versus lattice constant curve for diamond Selenium view 2692
Cohesive energy versus lattice constant curve for diamond Tellurium view 1974
Cohesive energy versus lattice constant curve for diamond Zinc view 2405
Cohesive energy versus lattice constant curve for fcc Cadmium view 1830
Cohesive energy versus lattice constant curve for fcc Mercury view 2440
Cohesive energy versus lattice constant curve for fcc Sulfur view 2584
Cohesive energy versus lattice constant curve for fcc Selenium view 2333
Cohesive energy versus lattice constant curve for fcc Tellurium view 2440
Cohesive energy versus lattice constant curve for fcc Zinc view 1830
Cohesive energy versus lattice constant curve for sc Cadmium view 2225
Cohesive energy versus lattice constant curve for sc Mercury view 1759
Cohesive energy versus lattice constant curve for sc Sulfur view 2584
Cohesive energy versus lattice constant curve for sc Selenium view 2728
Cohesive energy versus lattice constant curve for sc Tellurium view 2010
Cohesive energy versus lattice constant curve for sc Zinc view 2620


Elastic constants for cubic crystals at zero temperature

Creators: Junhao Li
Contributor: jl2922
Publication Year: 2017
DOI: https://doi.org/

Measures the cubic elastic constants for some common crystal types (fcc, bcc, sc) by calculating the hessian of the energy density with respect to strain. Error estimate is reported due to the numerical differentiation.

This version fixes the number of repeats in the species key.
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 view 1364
Elastic constants for bcc Hg at zero temperature view 1579
Elastic constants for bcc S at zero temperature view 1400
Elastic constants for bcc Se at zero temperature view 1507
Elastic constants for bcc Te at zero temperature view 1328
Elastic constants for bcc Zn at zero temperature view 1723
Elastic constants for fcc Cd at zero temperature view 1471
Elastic constants for fcc Hg at zero temperature view 1543
Elastic constants for fcc S at zero temperature view 1436
Elastic constants for fcc Se at zero temperature view 1723
Elastic constants for fcc Te at zero temperature view 1651
Elastic constants for fcc Zn at zero temperature view 1543
Elastic constants for sc Cd at zero temperature view 1651
Elastic constants for sc Hg at zero temperature view 1184
Elastic constants for sc S at zero temperature view 1938
Elastic constants for sc Se at zero temperature view 2082
Elastic constants for sc Te at zero temperature view 1400
Elastic constants for sc Zn at zero temperature view 1651


Elastic constants for hexagonal crystals at zero temperature

Creators: Junhao Li
Contributor: jl2922
Publication Year: 2017
DOI: https://doi.org/

Measures the hexagonal elastic constants for hcp structure by calculating the hessian of the energy density with respect to strain. Error estimate is reported due to the numerical differentiation.

This version fixes the number of repeats in the species key and the coordinate of the 2nd atom in the normed basis.
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 2010
Elastic constants for hcp Hg at zero temperature view 1651
Elastic constants for hcp S at zero temperature view 1615
Elastic constants for hcp Se at zero temperature view 1400
Elastic constants for hcp Te at zero temperature view 1184
Elastic constants for hcp Zn at zero temperature view 1507


Equilibrium lattice constants for bulk cubic structures

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

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 view 682
Equilibrium zero-temperature lattice constant for bcc Hg view 538
Equilibrium zero-temperature lattice constant for bcc S view 825
Equilibrium zero-temperature lattice constant for bcc Se view 897
Equilibrium zero-temperature lattice constant for bcc Te view 574
Equilibrium zero-temperature lattice constant for bcc Zn view 933
Equilibrium zero-temperature lattice constant for diamond Cd view 861
Equilibrium zero-temperature lattice constant for diamond Hg view 825
Equilibrium zero-temperature lattice constant for diamond S view 1148
Equilibrium zero-temperature lattice constant for diamond Se view 1113
Equilibrium zero-temperature lattice constant for diamond Te view 790
Equilibrium zero-temperature lattice constant for diamond Zn view 825
Equilibrium zero-temperature lattice constant for fcc Cd view 861
Equilibrium zero-temperature lattice constant for fcc Hg view 718
Equilibrium zero-temperature lattice constant for fcc S view 933
Equilibrium zero-temperature lattice constant for fcc Se view 646
Equilibrium zero-temperature lattice constant for fcc Te view 754
Equilibrium zero-temperature lattice constant for fcc Zn view 861
Equilibrium zero-temperature lattice constant for sc Cd view 790
Equilibrium zero-temperature lattice constant for sc Hg view 897
Equilibrium zero-temperature lattice constant for sc S view 861
Equilibrium zero-temperature lattice constant for sc Se view 646
Equilibrium zero-temperature lattice constant for sc Te view 538
Equilibrium zero-temperature lattice constant for sc Zn view 718


Equilibrium lattice constants for hexagonal bulk structures

Creators: Junhao Li
Contributor: jl2922
Publication Year: 2017
DOI: https://doi.org/

Calculates lattice constant by minimizing energy function.

This version fixes the output format problems in species and stress, and adds support for PURE and OPBC neighbor lists. The cell used for calculation is switched from a hexagonal one to an orthorhombic one to comply with the requirement of OPBC.
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 view 4522
Equilibrium lattice constants for hcp Hg view 4199
Equilibrium lattice constants for hcp S view 4737
Equilibrium lattice constants for hcp Se view 4845
Equilibrium lattice constants for hcp Te view 5132
Equilibrium lattice constants for hcp Zn view 4414


Monovacancy formation energy and relaxation volume for cubic and hcp monoatomic crystals

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

Computes the monovacancy formation energy and relaxation volume for cubic and hcp monoatomic crystals.
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)
Monovacancy formation energy and relaxation volume for hcp Cd view 440609
Monovacancy formation energy and relaxation volume for hcp Zn view 519206


Vacancy formation and migration energies for cubic and hcp monoatomic crystals

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

Computes the monovacancy formation and migration energies for cubic and hcp monoatomic crystals.
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)
Vacancy formation and migration energy for hcp Cd view 613953
Vacancy formation and migration energy for hcp Zn view 752198


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