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Sim_LAMMPS_SMTBQ_SallesPolitanoAmzallag_2016_TiO__SM_349577644423_000

Interatomic potential for Oxygen (O), Titanium (Ti).
Use this Potential

Title
A single sentence description.
LAMMPS SMTBQ potential for the Ti-O system developed by Salles et al. (2016) v000
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.

Help us to determine which of the papers that cite this potential actually used it to perform calculations. If you know, click the  .
Description A tight-binding variable-charge model aimed at performing large-scale realistic simulations of bulk,
surfaces and interfaces of aluminum oxides have been developed. This model is based on the charge
equilibration (QEq) method and explicitly takes into account the mixed iono–covalent character of the
metal–oxygen bond by means of a tight-binding analytical approach in the second-moment approximation of the electronic structure. The parameters of the model were optimized to reproduce structural and
energetic properties of the a-Al2O3 corundum structure at room temperature and pressure. The model
exhibits a good transferability between five alumina polymorphs: corundum, Rh2O3 (II)-type, perovskite
(Pbnm), CaIrO3-type and U2S3-type structures. The limit length is rc2sm=dc2**2.
Species
The supported atomic species.
O, Ti
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 Nicolas Salles
Olivier Politano
Emilie Amzallag
Robert Tétot
Published on KIM 2019
How to Cite

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

[1] Salles N, Politano O, Amzallag E, Tétot R. Molecular dynamics study of high-pressure alumina polymorphs with a tight-binding variable-charge model. Computational Materials Science [Internet]. 2016Jan;111:181–9. Available from: https://doi.org/10.1016/j.commatsci.2015.09.017 doi:10.1016/j.commatsci.2015.09.017 — (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] Salles N, Politano O, Amzallag E, Tétot R. LAMMPS SMTBQ potential for the Ti-O system developed by Salles et al. (2016) v000. OpenKIM; 2019. doi:10.25950/7737dab6

[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_349577644423_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_SMTBQ_SallesPolitanoAmzallag_2016_TiO__SM_349577644423_000
DOI 10.25950/7737dab6
https://doi.org/10.25950/7737dab6
https://commons.datacite.org/doi.org/10.25950/7737dab6
KIM Item TypeSimulator Model
KIM API Version2.1
Simulator Name
The name of the simulator as defined in kimspec.edn.
LAMMPS
Potential Type smtbq
Simulator Potential smtbq
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
F vc-periodicity-support mandatory
Periodic boundary conditions are handled correctly; see full description.
Results Files
F vc-permutation-symmetry mandatory
Total energy and forces are unchanged when swapping atoms of the same species; see full description.
Results Files
N/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
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.

(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.

Species: Ti
Species: O


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)

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.

(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: O

Species: Ti





Cohesive energy versus lattice constant curve for monoatomic cubic lattices v002

Creators: Daniel S. Karls
Contributor: karls
Publication Year: 2018
DOI: https://doi.org/10.25950/c6746c52

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 Oxygen view 149099
Cohesive energy versus lattice constant curve for bcc Titanium view 157217
Cohesive energy versus lattice constant curve for sc Oxygen view 153334
Cohesive energy versus lattice constant curve for sc Titanium view 148521


Elastic constants for cubic crystals at zero temperature and pressure v004

Creators: Junhao Li
Contributor: jl2922
Publication Year: 2018
DOI: https://doi.org/10.25950/75393d88

Computes the cubic elastic constants for some common crystal types (fcc, bcc, sc) 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 view 16075
Elastic constants for bcc Ti at zero temperature view 15946
Elastic constants for sc O at zero temperature view 16428
Elastic constants for sc Ti at zero temperature view 16460


Equilibrium structure and energy for a crystal structure at zero temperature and pressure v000

Creators:
Contributor: ilia
Publication Year: 2023
DOI: https://doi.org/10.25950/53ef2ea4

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 Ti in AFLOW crystal prototype A_cF4_225_a v000 view 182300
Equilibrium crystal structure and energy for Ti in AFLOW crystal prototype A_cI2_229_a v000 view 134729
Equilibrium crystal structure and energy for Ti in AFLOW crystal prototype A_hP2_194_c v000 view 115731
Equilibrium crystal structure and energy for Ti in AFLOW crystal prototype A_hP3_191_ad v000 view 142677


Equilibrium structure and energy for a crystal structure at zero temperature and pressure v001

Creators:
Contributor: ilia
Publication Year: 2023
DOI: https://doi.org/10.25950/e8a7ed84

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 OTi in AFLOW crystal prototype A17B9_aP52_2_17i_ac8i v001 view 23426706
Equilibrium crystal structure and energy for OTi in AFLOW crystal prototype A2B_cF12_225_c_a v001 view 483539
Equilibrium crystal structure and energy for OTi in AFLOW crystal prototype A2B_cP12_205_c_a v001 view 622829
Equilibrium crystal structure and energy for OTi in AFLOW crystal prototype A2B_hP9_189_fg_ad v001 view 1194538
Equilibrium crystal structure and energy for OTi in AFLOW crystal prototype A2B_mC24_12_4i_2i v001 view 2464593
Equilibrium crystal structure and energy for OTi in AFLOW crystal prototype A2B_mP12_11_4e_2e v001 view 6118894
Equilibrium crystal structure and energy for OTi in AFLOW crystal prototype A2B_oP12_60_d_c v001 view 1011079
Equilibrium crystal structure and energy for OTi in AFLOW crystal prototype A2B_oP12_62_2c_c v001 view 20612341
Equilibrium crystal structure and energy for OTi in AFLOW crystal prototype A2B_oP24_61_2c_c v001 view 3885322
Equilibrium crystal structure and energy for OTi in AFLOW crystal prototype A2B_tI12_141_e_a v001 view 722431
Equilibrium crystal structure and energy for OTi in AFLOW crystal prototype A2B_tP6_136_f_a v001 view 528669
Equilibrium crystal structure and energy for OTi in AFLOW crystal prototype A3B2_hR10_167_e_c v001 view 5073115
Equilibrium crystal structure and energy for OTi in AFLOW crystal prototype A3B2_oP20_62_3c_2c v001 view 3704657
Equilibrium crystal structure and energy for OTi in AFLOW crystal prototype A5B3_mC32_12_5i_3i v001 view 12911563
Equilibrium crystal structure and energy for OTi in AFLOW crystal prototype A5B3_oC32_63_c2f_cf v001 view 5676361
Equilibrium crystal structure and energy for OTi in AFLOW crystal prototype A5B4_tI18_87_ah_h v001 view 1492950
Equilibrium crystal structure and energy for OTi in AFLOW crystal prototype A7B4_aP22_2_7i_4i v001 view 40751892
Equilibrium crystal structure and energy for OTi in AFLOW crystal prototype A9B5_aP28_2_9i_ab4i v001 view 11191347
Equilibrium crystal structure and energy for O in AFLOW crystal prototype A_hP4_194_f v001 view 138846717
Equilibrium crystal structure and energy for OTi in AFLOW crystal prototype AB_cF8_225_a_b v001 view 726855


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 OTi in AFLOW crystal prototype A11B6_aP34_2_11i_6i v002 view 5371974
Equilibrium crystal structure and energy for OTi in AFLOW crystal prototype A11B6_mC68_12_11i_6i v002 view 4515076


Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v005

Creators: Junhao Li
Contributor: jl2922
Publication Year: 2018
DOI: https://doi.org/10.25950/f3eec5a9

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 view 14085
Equilibrium zero-temperature lattice constant for bcc Ti view 14952
Equilibrium zero-temperature lattice constant for fcc O view 14374
Equilibrium zero-temperature lattice constant for fcc Ti view 14342
Equilibrium zero-temperature lattice constant for sc O view 14310
Equilibrium zero-temperature lattice constant for sc Ti view 14438


EquilibriumCrystalStructure__TD_457028483760_000

EquilibriumCrystalStructure__TD_457028483760_001
Test Error Categories Link to Error page
Equilibrium crystal structure and energy for OTi in AFLOW crystal prototype A2B_hP9_152_c_a v001 other view
Equilibrium crystal structure and energy for OTi in AFLOW crystal prototype A2B_mP12_14_2e_e v001 other view
Equilibrium crystal structure and energy for OTi in AFLOW crystal prototype A2B_oC24_35_abdf_de v001 other view
Equilibrium crystal structure and energy for OTi in AFLOW crystal prototype A2B_tI24_141_h_c v001 other view
Equilibrium crystal structure and energy for OTi in AFLOW crystal prototype A7B4_aP110_2_35i_20i v001 other view
Equilibrium crystal structure and energy for OTi in AFLOW crystal prototype A9B5_aP28_1_18a_10a v001 other view
Equilibrium crystal structure and energy for Ti in AFLOW crystal prototype A_cF4_225_a v001 other view
Equilibrium crystal structure and energy for Ti in AFLOW crystal prototype A_cI2_229_a v001 other view
Equilibrium crystal structure and energy for Ti in AFLOW crystal prototype A_hP2_194_c v001 other view
Equilibrium crystal structure and energy for Ti in AFLOW crystal prototype A_hP3_191_ad v001 other view
Equilibrium crystal structure and energy for O in AFLOW crystal prototype A_hR2_166_c v001 other view
Equilibrium crystal structure and energy for O in AFLOW crystal prototype A_mC16_12_2ij v001 other view
Equilibrium crystal structure and energy for O in AFLOW crystal prototype A_mC4_12_i v001 other view
Equilibrium crystal structure and energy for O in AFLOW crystal prototype A_oC12_63_cg v001 other view
Equilibrium crystal structure and energy for OTi in AFLOW crystal prototype AB2_hP3_164_a_d v001 other view
Equilibrium crystal structure and energy for OTi in AFLOW crystal prototype AB3_hP16_163_ac_i v001 other view
Equilibrium crystal structure and energy for OTi in AFLOW crystal prototype AB3_hP24_149_acgi_3l v001 other view
Equilibrium crystal structure and energy for OTi in AFLOW crystal prototype AB3_hP8_193_b_g v001 other view
Equilibrium crystal structure and energy for OTi in AFLOW crystal prototype AB6_hP14_163_c_i v001 other view
Equilibrium crystal structure and energy for OTi in AFLOW crystal prototype AB6_hP7_162_a_k v001 other view
Equilibrium crystal structure and energy for OTi in AFLOW crystal prototype AB_mC20_12_a2i_d2i v001 other view

EquilibriumCrystalStructure__TD_457028483760_002

LatticeConstantCubicEnergy__TD_475411767977_007

LatticeConstantHexagonalEnergy__TD_942334626465_005

VacancyFormationEnergyRelaxationVolume__TD_647413317626_000

VacancyFormationMigration__TD_554849987965_000

No Driver



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