Sim_LAMMPS_Buckingham_FangKeltyHe_2014_LaO__SM_576027677976_000

Interatomic potential for Lanthanum (La), Oxygen (O).
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Title A single sentence description.	LAMMPS Buckingham potential for La2O3 developed by Fang et al (20014) v000
Citations This panel presents the list of papers that cite the interatomic potential whose page you are on (by its primary sources given below in "How to Cite"). Articles marked by the green star have been determined to have used the potential in computations (as opposed to only citing it as background information) by a machine learning (ML) algorithm developed by the KIM Team that analyzes the full text of the papers. Articles that do not use it are marked with a null symbol, and in cases where no information is available a question mark is shown. The full text of the articles used to train the ML algorithm is provided by the Allen Institute for AI through the Semantic Scholar project. The word cloud to the right is built from the abstracts of the primary sources and using papers to give a sense of the types of physical phenomena to which this interatomic potential is applied. IMPORTANT NOTE: Usage can only be determined for articles for which Semantic Scholar can provide OpenKIM with the full text. Where this is not the case, we ask the community for help in determining usage. If you know whether an article did or did not use a potential, let us know by clicking the cloud icon by the article and completing a one question form.	The word cloud indicates applications of this Potential. The bar chart shows citations per year of this Potential. Show Model Used Show All Search Clear Sort By Newest Sort By Oldest Sort By Most Citations Sort By Fewest Citations 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 rigid-ion potential based on the Born model of ionic solids to describe the potential energy of La2O3 systems. The energy between two ions is calculated by partitioning the energy into long-range Coulombic interactions and short-range interactions that approximate Pauli repulsions and van der Waal’s attractions between ions. The short-range term used is the Buckingham potential. The La-La interactions are considered to be purely coulombic due to their small radii compared with anions.
Species The supported atomic species.	La, O
Disclaimer A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.	None
Contributor	Evangelos Voyiatzis
Maintainer	Evangelos Voyiatzis
Implementer	Evangelos Voyiatzis Antreas Afantitis
Developer	Mou Fang Stephen P. Kelty Xiangming He
Published on KIM	2021
How to Cite	This Simulator Model originally published in [1] is archived in OpenKIM [2-4]. [1] Fang M, Kelty SP, He X. Molecular dynamics simulations of La_2O_3 thin films on SiO_2. Journal of Energy Chemistry. 2014;23:282–6. doi:10.1016/S2095-4956(14)60148-0 — (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 Buckingham potential for La2O3 developed by Fang et al (20014) v000. OpenKIM; 2021. doi:10.25950/6eef4928 [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	Award Title: Innovative Nanoinformatics models and tools: towards a Solid, verified and Integrated Approach to Predictive (eco)Toxicology (NanoSolveIT) Award Number: 814572 Award URI: https://cordis.europa.eu/project/id/814572 Funder: EU H2020
Short KIM ID The unique KIM identifier code.	SM_576027677976_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_Buckingham_FangKeltyHe_2014_LaO__SM_576027677976_000
DOI	10.25950/6eef4928 https://doi.org/10.25950/6eef4928 https://search.datacite.org/works/10.25950/6eef4928
KIM Item Type	Simulator Model
KIM API Version	2.2
Simulator Name The name of the simulator as defined in kimspec.edn.	LAMMPS
Potential Type	buckingham
Simulator Potential	buck/coul/long

(Click here to learn more about Verification Checks)

Grade	Name	Category	Brief Description	Full Results	Aux File(s)
P All elements claimed by model are supported in at least one of the tested configurations.	vc-species-supported-as-stated	mandatory	The model supports all species it claims to support; see full description.	Results	Files
N/A Unable to perform verification check due to an error.	vc-periodicity-support	mandatory	Periodic boundary conditions are handled correctly; see full description.	Results	Files
P Model energy has permutation symmetry for all configurations the model was able to compute.	vc-permutation-symmetry	mandatory	Total energy and forces are unchanged when swapping atoms of the same species; see full description.	Results	Files
N/A Unable to perform verification check due to an error.	vc-forces-numerical-derivative	consistency	Forces computed by the model agree with numerical derivatives of the energy; see full description.	Results	Files
N/A Unable to perform verification check due to an error.	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 Model energy and forces are invariant with respect to rigid-body motion (translation and rotation) for all configurations the model was able to compute.	vc-objectivity	informational	Total energy is unchanged and forces transform correctly under rigid-body translation and rotation; see full description.	Results	Files
P Model energy has inversion symmetry for all configurations the model was able to compute.	vc-inversion-symmetry	informational	Total energy is unchanged and forces change sign when inverting a configuration through the origin; see full description.	Results	Files
F Memory leak detected.	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 Thread safety can only be checked for KIM Models.	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: La

Species: O

• No Tests associated with this Model
• Tests are paired to Models through Test Results

LatticeConstantCubicEnergy__TD_475411767977_007

LatticeConstantHexagonalEnergy__TD_942334626465_005

VacancyFormationEnergyRelaxationVolume__TD_647413317626_000

VacancyFormationMigration__TD_554849987965_000

No Driver

CMakeLists.txt

LICENSE

La2O3.charges

La2O3.pair

kimprovenance.edn

kimspec.edn

smspec.edn

Sim_LAMMPS_Buckingham_FangKeltyHe_2014_LaO__SM_576027677976_000.txz	Tar+XZ	Linux and OS X archive
Sim_LAMMPS_Buckingham_FangKeltyHe_2014_LaO__SM_576027677976_000.zip	Zip	Windows archive