Tersoff_LAMMPS_ErhartJuslinGoy_2006_ZnO__MO_616776018688_003
| Title
A single sentence description.
|
Tersoff-style three-body potential for ZnO developed by Erhart et al. (2006) v003 |
|---|---|
| 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.
|
Tersoff-style three-body potential for ZnO developed by Erhart, Juslin, Goy, Nordlund, Müller, and Albe. |
| Species
The supported atomic species.
| O, Zn |
| Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
|
None |
| Contributor |
Tobias Brink |
| Maintainer |
Tobias Brink |
| Implementer | Tobias Brink |
| Developer |
Paul Erhart Niklas Juslin Oliver Goy Kai Nordlund Ralf Müller Karsten Albe |
| Published on KIM | 2021 |
| How to Cite | Click here to download this citation in BibTeX format. |
| Funding | Not available |
| Short KIM ID
The unique KIM identifier code.
| MO_616776018688_003 |
| 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.
| Tersoff_LAMMPS_ErhartJuslinGoy_2006_ZnO__MO_616776018688_003 |
| DOI |
10.25950/25587bce https://doi.org/10.25950/25587bce https://commons.datacite.org/doi.org/10.25950/25587bce |
| 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 Tersoff_LAMMPS__MD_077075034781_004 |
| Driver | Tersoff_LAMMPS__MD_077075034781_004 |
| KIM API Version | 2.2 |
| Potential Type | tersoff |
| Previous Version | Tersoff_LAMMPS_ErhartJuslinGoy_2006_ZnO__MO_616776018688_002 |
| 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 |
| N/A | vc-unit-conversion | mandatory | The model is able to correctly convert its energy and/or forces to different unit sets; 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.
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.
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.
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.
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.
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.
Cubic Crystal Basic Properties Table
Species: OSpecies: Zn
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 O v003 | view | 884 | |
| Cohesive energy versus lattice constant curve for bcc Zn v003 | view | 1011 | |
| Cohesive energy versus lattice constant curve for diamond O v003 | view | 884 | |
| Cohesive energy versus lattice constant curve for diamond Zn v003 | view | 916 | |
| Cohesive energy versus lattice constant curve for fcc O v003 | view | 979 | |
| Cohesive energy versus lattice constant curve for fcc Zn v003 | view | 1011 | |
| Cohesive energy versus lattice constant curve for sc O v003 | view | 948 | |
| Cohesive energy versus lattice constant curve for sc Zn v003 | view | 1011 |
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 O at zero temperature v006 | view | 2938 | |
| Elastic constants for bcc Zn at zero temperature v006 | view | 3033 | |
| Elastic constants for diamond Zn at zero temperature v001 | view | 11941 | |
| Elastic constants for fcc O at zero temperature v006 | view | 2969 | |
| Elastic constants for fcc Zn at zero temperature v006 | view | 2906 | |
| Elastic constants for sc O at zero temperature v006 | view | 2717 | |
| Elastic constants for sc Zn at zero temperature v006 | view | 10519 |
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 O v007 | view | 1801 | |
| Equilibrium zero-temperature lattice constant for bcc Zn v007 | view | 1485 | |
| Equilibrium zero-temperature lattice constant for diamond O v007 | view | 1864 | |
| Equilibrium zero-temperature lattice constant for diamond Zn v007 | view | 2401 | |
| Equilibrium zero-temperature lattice constant for fcc O v007 | view | 2653 | |
| Equilibrium zero-temperature lattice constant for fcc Zn v007 | view | 2306 | |
| Equilibrium zero-temperature lattice constant for sc O v007 | view | 2369 | |
| Equilibrium zero-temperature lattice constant for sc Zn v007 | view | 2369 |
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 Zn v005 | view | 17563 |
| Test | Error Categories | Link to Error page |
|---|---|---|
| Elastic constants for diamond O at zero temperature v001 | other | view |
ElasticConstantsHexagonal__TD_612503193866_004
| Test | Error Categories | Link to Error page |
|---|---|---|
| Elastic constants for hcp Zn at zero temperature v004 | other | view |
LatticeConstantHexagonalEnergy__TD_942334626465_005
| Test | Error Categories | Link to Error page |
|---|---|---|
| Equilibrium lattice constants for hcp O v005 | other | view |
| Tersoff_LAMMPS_ErhartJuslinGoy_2006_ZnO__MO_616776018688_003.txz | Tar+XZ | Linux and OS X archive |
| Tersoff_LAMMPS_ErhartJuslinGoy_2006_ZnO__MO_616776018688_003.zip | Zip | Windows archive |
This Model requires a Model Driver. Archives for the Model Driver Tersoff_LAMMPS__MD_077075034781_004 appear below.
| Tersoff_LAMMPS__MD_077075034781_004.txz | Tar+XZ | Linux and OS X archive |
| Tersoff_LAMMPS__MD_077075034781_004.zip | Zip | Windows archive |
Parameter Choices in Balamane et al. Rescaled SW Potential
In the original Stillinger-Weber paper (SW85: PRB 31:5262, 1985) it is stated that in order to obtain the correct “atomization energy” (cohesive energy) the following choice for epsilon must be made (see Eqn. (2.9) in [SW85]):
epsilon = 50 kcal/mol = 3.4723E-12 erg/atom
There are some unit conversion issues related to this data (see https://openkim.org/cite/MO_405512056662_003). However, a more fundamental problem is that in [SW85] the potential is fitted to an incorrect value for the cohesive energy of silicon. Using Eqn. (2.8) in [SW85], the cohesive energy corresponding to epsilon = 2.1682 eV (corresponding to 50 kcal/mol) is
E_coh = 2.168205112 eV x 1.999993 = 4.33639505 eV
However, the accepted experimental value for E_coh for silicon in the diamond structure is 4.63 eV. (See for example, B. Farid and R. W. Godby, “Cohesive energies of crystals”, Phys. Rev. B, vol 43, 14248-24250, 1991).
This discrepancy led Balamane, Halicioglu and Tiller in their review article of silicon potentials (H. Balamane, T. Halicioglu and W. A. Tiller, “Comparative study of silicon empirical interatomic potentials”, Phys. Rev. B, vol. 46, 2250-2279, 1992) to rescale the SW epsilon parameter to 2.315 eV which reproduces the experimental cohesive energy.
It is important to realize that the rescaled potential is completely different from the original SW potential. It will have different forces, different elastic constants, different activated processes, etc. Only equlibrium structures will be the same. Unfortunately, Balamane et al. did not state in their article that this rescaling was performed which has led to some confusion. (The fact that a rescaling was done was mentioned in an earlier article by the authors, Balamane et al., Phys. Rev. B, vol 40, 9999-10001. See last paragraph on p.9999.)
Balamane et al.’s rescaled SW potential may have merit, but it should not be confused with the original SW potential, which should use epsilon = 2.1682 eV (see https://openkim.org/cite/MO_405512056662_003)
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