MEAM potential for perovskite silver tantalate (AgTaO3) developed by Gao et al. (2013) v002

Hongyu Gao; Alberto Otero de la Roza; Samir Aouadi; Erin R. Johnson; Ashlie Martini

doi:10.25950/accd9565

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MEAM_LAMMPS_GaoOteroAouadi_2013_AgTaO__MO_112077942578_002

Interatomic potential for Oxygen (O), Silver (Ag), Tantalum (Ta).
Use this Potential

Title A single sentence description.	MEAM potential for perovskite silver tantalate (AgTaO3) developed by Gao et al. (2013) v002
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.	A set of parameters for the modified embedded atom method (MEAM) potential was developed to describe the perovskite silver tantalate (AgTaO3). First, MEAM parameters for AgO and TaO were determined based on the structural and elastic properties of the materials in a B1 reference structure predicted by density-functional theory (DFT). Then, using the fitted binary parameters, additional potential parameters were adjusted to enable the empirical potential to reproduce DFT-predicted lattice structure, elastic constants, cohesive energy, and equation of state for the ternary AgTaO3. Finally, thermal expansion was predicted by a molecular dynamics (MD) simulation using the newly developed potential and compared directly to experimental values. The agreement with known experimental data for AgTaO3 is satisfactory and confirms that the new empirical model is a good starting point for further MD studies.
Species The supported atomic species.	Ag, O, Ta
Disclaimer A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.	None
Content Origin	NIST IPRP (https://www.ctcms.nist.gov/potentials/Ag.html#AgTaO3)
Content Other Locations	https://openkim.org/id/Sim_LAMMPS_MEAM_GaoOterodelaRozaAouadi_2013_AgTaO__SM_485325656366_000

Contributor	Yaser Afshar
Maintainer	Yaser Afshar
Developer	Hongyu Gao Alberto Otero de la Roza Samir Aouadi Erin R. Johnson Ashlie Martini
Published on KIM	2023
How to Cite	This Model originally published in [1] is archived in OpenKIM [2-5]. [1] Gao H, Otero-de-la-Roza A, Aouadi SM, Johnson ER, Martini A. An empirical model for silver tantalate. Modelling and Simulation in Materials Science and Engineering. 2013May;21(5):055002. doi:10.1088/0965-0393/21/5/055002 — (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] Gao H, Roza AO de la, Aouadi S, Johnson ER, Martini A. MEAM potential for perovskite silver tantalate (AgTaO3) developed by Gao et al. (2013) v002. OpenKIM; 2023. doi:10.25950/accd9565 [3] Afshar Y, Hütter S, Rudd RE, Stukowski A, Tipton WW, Trinkle DR, et al. The modified embedded atom method (MEAM) potential v002. OpenKIM; 2023. doi:10.25950/ee5eba52 [4] 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 [5] 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.
Citations This panel presents information regarding the papers that have cited the interatomic potential (IP) whose page you are on. The OpenKIM machine learning based Deep Citation framework is used to determine whether the citing article actually used the IP in computations (denoted by "USED") or only provides it as a background citation (denoted by "NOT USED"). For more details on Deep Citation and how to work with this panel, click the documentation link at the top of the panel. The word cloud to the right is generated from the abstracts of IP principle source(s) (given below in "How to Cite") and the citing articles that were determined to have used the IP in order to provide users with a quick sense of the types of physical phenomena to which this IP is applied. The bar chart shows the number of articles that cited the IP per year. Each bar is divided into green (articles that USED the IP) and blue (articles that did NOT USE the IP). Users are encouraged to correct Deep Citation errors in determination by clicking the speech icon next to a citing article and providing updated information. This will be integrated into the next Deep Citation learning cycle, which occurs on a regular basis. OpenKIM acknowledges the support of the Allen Institute for AI through the Semantic Scholar project for providing citation information and full text of articles when available, which are used to train the Deep Citation ML algorithm.	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. 13 Citations (5 used) Show Model Used Show All Help us to determine which of the papers that cite this potential actually used it to perform calculations. If you know, click the . D. Stone et al., “Reconstruction mechanisms of tantalum oxide coatings with low concentrations of silver for high temperature tribological applications.,” Applied physics letters. 2014. link Times cited: 19 Abstract: Silver tantalate (AgTaO3) coatings have been found to exhibi… read more Abstract: Silver tantalate (AgTaO3) coatings have been found to exhibit outstanding tribological properties at elevated temperatures. To understand the mechanisms involved in the tribological behavior of the Ag-Ta-O system, tantalum oxide coatings with a small content of silver were produced to investigate the metastable nature of this self-lubricating material. The coatings were produced by unbalanced magnetron sputtering, ball-on-disk wear tested at 750 °C, and subsequently characterized by X-ray diffraction, Scanning Auger Nanoprobe, cross-sectional Scanning Electron Microscopy, and Transmission Electron Microscopy. Complementary molecular dynamic simulations were carried out to investigate changes in the chemical and structural properties at the interface due to sliding for films with varying silver content. Both the experimental characterization and the theoretical modeling showed that silver content affects friction and wear, through the role of silver in film reconstruction during sliding. The results suggest that the relative amount of silver may be used to tune film performance for a given application. read less H. Gao, A. Otero-de-la-Roza, S. Aouadi, A. Martini, and E. Johnson, “Chemical Basis of the Tribological Properties of AgTaO3 Crystal Surfaces,” Journal of Physical Chemistry C. 2014. link Times cited: 18 Abstract: The chemical properties of a surface determine the friction … read more Abstract: The chemical properties of a surface determine the friction and wear behavior of a material during sliding. In this article, we study the mechanisms underlying the sliding behavior of the AgTaO3 perovskite material, a promising high-temperature solid lubricant that presents excellent friction properties and is chemically inert. In particular, by employing a combination of molecular dynamics simulations and density-functional theory calculations, we show that the low friction of AgTaO3 at high temperature is explained by silver aggregation on the surface, which is enabled by the low energy barriers associated with silver migration. Two different surface terminations (AgO and TaO2) are studied, and we show that the migration barrier on the AgO surface is smaller, favoring silver aggregation, which affects both friction and wear. Regardless of the termination, the formation of soft silver clusters dominates the sliding behavior when enough energy (mechanical or thermal) is imparted to the surface. read less J. Jia, L. Yang, K. Ma, Z. Wang, T. Ma, and M. An, “Evolution of the microstructure and lubrication mechanism of AgTaO3 films at high temperatures: a MD simulation study,” Tribology International. 2023. link Times cited: 0 M. Alam and S. Groh, “Dislocation modeling in bcc lithium: A comparison between continuum and atomistic predictions in the modified embedded atoms method,” Journal of Physics and Chemistry of Solids. 2015. link Times cited: 19 D. Stone et al., “Load-dependent high temperature tribological properties of silver tantalate coatings,” Surface & Coatings Technology. 2014. link Times cited: 23 J. Jiang et al., “Filament Formation in TaOx Thin Films for Memristor Device Application: Modeling Electron Energy Loss Spectra and Electron Transport,” Advanced Electronic Materials. 2022. link Times cited: 0 Abstract: Although understanding filament formation in oxide‐based mem… read more Abstract: Although understanding filament formation in oxide‐based memristive devices by theory has emerged, there are still fundamental unanswered questions. Importantly, for practical application of thin films the material in its amorphous state is to be considered, but mostly lacking so far, and details on sub‐stoichiometry are also scarce. To gain insight into the optical and electronic properties of sub‐stoichiometric amorphous tantalum oxide (TaOx), the electron energy loss spectrum (EELS) of model systems is characterized theoretically and electron transport characteristics are analyzed in detail. Calculated blue‐shifts by increasing sub‐stoichiometry explained the measurements, potentially suggesting estimation of oxygen vacancy concentrations through EEL spectra. Electron transport results based on TaOx material models validated by EELS measurements show that oxygen vacancy filamentary paths are initiated at low bias upon increasing sub‐stoichiometry yet noting an interplay with the local amorphous structure. Contact resistances at interfaces of the TaOx switching layer and a tantalum scavenging layer or titanium nitride electrode are quantified, indicating the possibility for either oxygen vacancy‐ or metal cluster‐based conduction mechanisms at the interface. The computational work, combined with experimental characterization for validation, provides a basis for investigating effects of sub‐stoichiometry on filament formation in TaOx thin film memristive devices. read less J. Ouyang, Y. Li, Y. Zhang, Y. Wang, and Y.-J. Wang, “High-Temperature Solid Lubricants and Self-Lubricating Composites: A Critical Review,” Lubricants. 2022. link Times cited: 30 Abstract: Solid lubricants are described as solid materials of intenti… read more Abstract: Solid lubricants are described as solid materials of intentionally introduced or in situ formed on contact surfaces in relative motion for the purpose of lowering friction and wear and providing protection from damage. Solid lubricants and advanced self-lubricating materials are widely used in modern industries, especially in aerospace, aviation, automotive, metallurgy, materials forming, and machining industries, and have attracted great interest in lubrication applications under very severe circumstances such as elevated temperatures, heavy loads, ultrahigh vacuum, extreme radiation, strong oxidation, and chemical reactivity environments. Many efforts have been made to develop self-lubricating composites by a variety of material preparation techniques, which include powder metallurgy, physical/chemical vapor depositions, thermal spraying, electrodeposition, laser cladding, and additive manufacturing. Although several reviews on the development of high-temperature solid lubricants have been published, most of them only focus on a type of material, a specific process, or application. In this paper, a comprehensive review is provided to present the state-of-the-art progress in solid lubricants, self-lubricating composites/coatings, and their effective functions that can be used over a wide variety of environmental conditions, especially at elevated temperatures. The solid lubricants considered include representative soft metals, layered structure materials (e.g., graphite, hexagonal boron nitride, transition metallic dichalcogenides, MAX phase), chemically stable fluorides, binary or ternary metallic oxides, especially alkaline earth chromates, and sulfates, and synergistic effects from these solid lubricants. This paper also provides new insights into design considerations of environmental adaptive solid lubrication, and the challenges and potential breakthroughs are further highlighted for high-temperature solid lubrication applications. read less S. Khan, H. U. Khan, S. Mehmood, and Z. Ali, “Structural, electronic, optical and thermoelectric properties in the phases of AgTaO3,” Materials Science in Semiconductor Processing. 2021. link Times cited: 7 H. Gao et al., “(Ag,Cu)-Ta-O ternaries as high-temperature solid-lubricant coatings.,” ACS applied materials & interfaces. 2015. link Times cited: 33 Abstract: Ternary oxides have gained increasing attention due to their… read more Abstract: Ternary oxides have gained increasing attention due to their potential use as solid lubricants at elevated temperatures. In this work, the tribological properties of three ternary oxides-AgTaO3, CuTaO3, and CuTa2O6-were studied using a combination of density-functional theory (DFT), molecular dynamics (MD) simulations with newly developed empirical potential parameters, and experimental measurements (AgTaO3 and CuTa2O6 only). Our results show that the MD-predicted friction force follows the trend AgTaO3 < CuTaO3 < CuTa2O6, which is consistent with the experimentally measured coefficients of friction. The wear performance from both MD and experiment exhibits the opposite trend, with CuTa2O6 providing the best resistance to wear. The sliding mechanisms are investigated using experimental characterization of the film composition after sliding, quantification of Ag or Cu cluster formation at the interface during the evolution of the film in MD, and DFT energy barriers for atom migration on the material surface. All our observations are consistent with the hypothesis that the formation of metal (or metal oxide) clusters on the surface are responsible for the friction and wear behavior of these materials. read less S. Groh, “Mechanical, thermal, and physical properties of Mg-Ca compounds in the framework of the modified embedded-atom method.,” Journal of the mechanical behavior of biomedical materials. 2015. link Times cited: 16 S. Aouadi, H. Gao, A. Martini, T. Scharf, and C. Muratore, “Lubricious oxide coatings for extreme temperature applications: A review,” Surface & Coatings Technology. 2014. link Times cited: 138 S. Groh and M. Alam, “Fracture behavior of lithium single crystal in the framework of (semi-)empirical force field derived from first-principles,” Modelling and Simulation in Materials Science and Engineering. 2015. link Times cited: 11 Abstract: An approach to derive, from first-principles data, accurate … read more Abstract: An approach to derive, from first-principles data, accurate and reliable potentials in the modified embedded-atom method in view of modeling the mechanical behavior of metals is presented in this work and applied to the optimization of a potential representative of lithium (Li). Although the theoretical background of the modified embedded-atom method was considered in this work, the proposed method is general and it can be applied to any other functional form. The main feature of the method is to introduce several path transformations in the material database that are critical for plastic and failure behavior. As part of the potential validation, path transformations different from the ones used for the parameterization procedure are considered. Applied in the case of Li, the material database was enriched with the generalized stacking fault energy curve along the <1 1 1> -direction on the {1 1 0}-plane, and with the traction-separation behavior of a {1 0 0}-surface. The path transformations used to enrich the material database were initially derived from first-principles calculations. For validation, the generalized stacking fault energy curves along the <1 1 1> -direction on the {1 1 2}- and {1 2 3}-planes were considered for plasticity, while traction-separation behavior of {1 1 0} and {1 1 1}-planes were considered for failure behavior. As part of the validation procedure, the predictions made in the MEAM framework were validated by first-principles data. The final potential accurately reproduced basic equilibrium properties, elastic constants, surface energies in agreement with first-principles predictions, and transition energy between different crystal structures. Furthermore, generalized stacking fault energy curves along the <1 1 1> -direction on the {1 1 0}, {1 1 2}, and {1 2 3}-planes, and tensile cohesive stress, characteristic length of fracture, and work of separation of a {1 0 0}, {1 1 0}, and {1 1 1} surfaces obtained in the MEAM framework compared well with first-principles predictions. It also predicts good elastic constants for a crystal structure different than the one used for the fitting of the potential and the other four path transformations. The potential was tested for failure behavior using a full atomistic setup, and in addition of being qualitatively correct, the stress intensity factor for different crack orientations was found to be in agreement with the theory of Rice (1992 J. Mech. Phys. Solids 40 239–71) within an error of 10%. Finally, the optimized Li-MEAM potential is expected to be transferable to different local environments encountered in atomistic simulations of lattice defects. read less C. Becker, F. Tavazza, Z. Trautt, and R. B. D. Macedo, “Considerations for choosing and using force fields and interatomic potentials in materials science and engineering,” Current Opinion in Solid State & Materials Science. 2013. link Times cited: 196
Funding	Not available

Short KIM ID The unique KIM identifier code.	MO_112077942578_002
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.	MEAM_LAMMPS_GaoOteroAouadi_2013_AgTaO__MO_112077942578_002
DOI	10.25950/accd9565 https://doi.org/10.25950/accd9565 https://commons.datacite.org/doi.org/10.25950/accd9565
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 MEAM_LAMMPS__MD_249792265679_002
Driver	MEAM_LAMMPS__MD_249792265679_002
KIM API Version	2.2
Potential Type	meam

Previous Version	MEAM_LAMMPS_GaoOteroAouadi_2013_AgTaO__MO_112077942578_001

Verification Check Dashboard

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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
P Periodic boundary conditions were correctly supported for all configurations that the model was able to compute.	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
A The letter grade A was assigned because the normalized error in the computation was 1.20873e-09 compared with a machine precision of 2.22045e-16. The letter grade was based on 'score=log10(error/eps)', with ranges A=[0, 7.5], B=(7.5, 10.0], C=(10.0, 12.5], D=(12.5, 15.0), F>15.0. 'A' is the best grade, and 'F' indicates failure.	vc-forces-numerical-derivative	consistency	Forces computed by the model agree with numerical derivatives of the energy; see full description.	Results	Files
F The model is C^0 continuous. This means that the model has continuous energy, but a discontinuous first derivative.	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
P No 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
P All threads give identical results for tested case. Model appears to be thread-safe.	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
P Unit conversion successful	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

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: Ag

Species: O

Species: Ta

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: Ag

Species: O

Species: Ta

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: Ag

Species: O

Species: Ta

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.

Species: Ta

Species: Ag

Species: O

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: Ta

Species: O

Species: Ag

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.

Species: Ag

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.

Species: Ag

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: O

Species: Ta

Species: Ag

Cubic Crystal Basic Properties Table

Species: Ag

Species: O

Species: Ta

Tests

CohesiveEnergyVsLatticeConstant__TD_554653289799_003

Cohesive energy versus lattice constant curve for monoatomic cubic lattices v003

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	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 Ag v004	view	4068
Cohesive energy versus lattice constant curve for bcc O v004	view	3681
Cohesive energy versus lattice constant curve for bcc Ta v004	view	4049
Cohesive energy versus lattice constant curve for diamond Ag v004	view	3660
Cohesive energy versus lattice constant curve for diamond O v004	view	4049
Cohesive energy versus lattice constant curve for diamond Ta v004	view	3902
Cohesive energy versus lattice constant curve for fcc Ag v004	view	4257
Cohesive energy versus lattice constant curve for fcc O v004	view	3976
Cohesive energy versus lattice constant curve for fcc Ta v004	view	3755
Cohesive energy versus lattice constant curve for sc Ag v004	view	3760
Cohesive energy versus lattice constant curve for sc O v004	view	3976
Cohesive energy versus lattice constant curve for sc Ta v004	view	3730

ElasticConstantsCrystal__TD_034002468289_000

Elastic constants for arbitrary crystals at zero temperature and pressure v000

Creators:
Contributor: ilia
Publication Year: 2024
DOI: https://doi.org/10.25950/888f9943

Computes the elastic constants for an arbitrary crystal. A robust computational protocol is used, attempting multiple methods and step sizes to achieve an acceptably low error in numerical differentiation and deviation from material symmetry. The crystal structure is specified using the AFLOW prototype designation as part of the Crystal Genome testing framework. In addition, the distance from the obtained elasticity tensor to the nearest isotropic tensor is computed.

Test	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 AgOTa in AFLOW crystal prototype A2B11C4_hR34_167_c_cef_be at zero temperature and pressure v000	view	1439870
Elastic constants for AgO in AFLOW crystal prototype A2B3_cP10_224_b_d at zero temperature and pressure v000	view	111461
Elastic constants for AgO in AFLOW crystal prototype A2B3_oF40_43_b_ab at zero temperature and pressure v000	view	2669258
Elastic constants for AgO in AFLOW crystal prototype A2B_cP6_224_b_a at zero temperature and pressure v000	view	65925
Elastic constants for AgO in AFLOW crystal prototype A2B_hP3_164_d_a at zero temperature and pressure v000	view	90046

ElasticConstantsCubic__TD_011862047401_006

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	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 Ag at zero temperature v006	view	25620
Elastic constants for bcc O at zero temperature v006	view	14135
Elastic constants for bcc Ta at zero temperature v006	view	37767
Elastic constants for diamond Ag at zero temperature v001	view	22970
Elastic constants for diamond Ta at zero temperature v001	view	17595
Elastic constants for fcc Ag at zero temperature v006	view	26871
Elastic constants for fcc O at zero temperature v006	view	15534
Elastic constants for fcc Ta at zero temperature v006	view	14790
Elastic constants for sc Ag at zero temperature v006	view	32099
Elastic constants for sc O at zero temperature v006	view	15178
Elastic constants for sc Ta at zero temperature v006	view	17522

EquilibriumCrystalStructure__TD_457028483760_001

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	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 Ag in AFLOW crystal prototype A_cF4_225_a v001	view	87388
Equilibrium crystal structure and energy for Ag in AFLOW crystal prototype A_hP2_194_c v001	view	75314
Equilibrium crystal structure and energy for Ag in AFLOW crystal prototype A_hP4_194_ac v001	view	75461

EquilibriumCrystalStructure__TD_457028483760_002

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	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 AgOTa in AFLOW crystal prototype A2B11C4_hR34_167_c_cef_be v001	view	280347
Equilibrium crystal structure and energy for AgO in AFLOW crystal prototype A2B3_cP10_224_b_d v002	view	61671
Equilibrium crystal structure and energy for AgO in AFLOW crystal prototype A2B3_oF40_43_b_ab v002	view	103839
Equilibrium crystal structure and energy for AgO in AFLOW crystal prototype A2B_cP6_224_b_a v002	view	65522
Equilibrium crystal structure and energy for AgO in AFLOW crystal prototype A2B_hP3_164_d_a v002	view	53375
Equilibrium crystal structure and energy for OTa in AFLOW crystal prototype A2B_tP6_136_f_a v002	view	49915
Equilibrium crystal structure and energy for OTa in AFLOW crystal prototype A3B2_mC20_12_3i_2i v002	view	172072
Equilibrium crystal structure and energy for AgO in AFLOW crystal prototype A3B_hP8_162_k_c v002	view	85694
Equilibrium crystal structure and energy for OTa in AFLOW crystal prototype A5B2_mC14_5_a2c_c v002	view	63314
Equilibrium crystal structure and energy for OTa in AFLOW crystal prototype A5B2_mC28_15_e2f_f v002	view	111798
Equilibrium crystal structure and energy for OTa in AFLOW crystal prototype A5B2_oP7_47_afgj_bc v002	view	106391
Equilibrium crystal structure and energy for Ta in AFLOW crystal prototype A_cF4_225_a v002	view	88345
Equilibrium crystal structure and energy for Ta in AFLOW crystal prototype A_cI2_229_a v002	view	85473
Equilibrium crystal structure and energy for O in AFLOW crystal prototype A_hP4_194_f v002	view	47757
Equilibrium crystal structure and energy for O in AFLOW crystal prototype A_hR2_166_c v002	view	84517
Equilibrium crystal structure and energy for O in AFLOW crystal prototype A_mC16_12_2ij v002	view	171951
Equilibrium crystal structure and energy for O in AFLOW crystal prototype A_mC4_12_i v002	view	145769
Equilibrium crystal structure and energy for O in AFLOW crystal prototype A_oC12_63_cg v002	view	71758
Equilibrium crystal structure and energy for O in AFLOW crystal prototype A_oP24_61_3c v002	view	210351
Equilibrium crystal structure and energy for Ta in AFLOW crystal prototype A_tP22_136_af2i v002	view	74978
Equilibrium crystal structure and energy for Ta in AFLOW crystal prototype A_tP22_81_g5h v002	view	172198
Equilibrium crystal structure and energy for Ta in AFLOW crystal prototype A_tP30_113_c3e2f v002	view	50249
Equilibrium crystal structure and energy for Ta in AFLOW crystal prototype A_tP30_136_af2ij v002	view	101964
Equilibrium crystal structure and energy for Ta in AFLOW crystal prototype A_tP4_127_g v002	view	51950
Equilibrium crystal structure and energy for OTa in AFLOW crystal prototype AB2_cI24_217_c_abc v002	view	152026
Equilibrium crystal structure and energy for AgOTa in AFLOW crystal prototype AB3C_hR10_161_a_b_a v001	view	258113
Equilibrium crystal structure and energy for AgOTa in AFLOW crystal prototype AB3C_hR10_167_a_e_b v001	view	400201
Equilibrium crystal structure and energy for OTa in AFLOW crystal prototype AB4_tP5_123_c_abh v002	view	50430
Equilibrium crystal structure and energy for AgO in AFLOW crystal prototype AB_cF8_216_a_c v002	view	75646
Equilibrium crystal structure and energy for OTa in AFLOW crystal prototype AB_cF8_225_a_b v002	view	87019

GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle__TD_410381120771_003

Relaxed energy as a function of tilt angle for a symmetric tilt grain boundary within a cubic crystal v003

Creators:
Contributor: brunnels
Publication Year: 2022
DOI: https://doi.org/10.25950/2c59c9d6

Computes grain boundary energy for a range of tilt angles given a crystal structure, tilt axis, and material.

Test	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)
Relaxed energy as a function of tilt angle for a 100 symmetric tilt grain boundary in fcc Ag v000	view	21509554
Relaxed energy as a function of tilt angle for a 110 symmetric tilt grain boundary in fcc Ag v000	view	63651622
Relaxed energy as a function of tilt angle for a 111 symmetric tilt grain boundary in fcc Ag v000	view	31105545
Relaxed energy as a function of tilt angle for a 112 symmetric tilt grain boundary in fcc Ag v000	view	124991854

LatticeConstantCubicEnergy__TD_475411767977_007

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	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 Ag v007	view	19289
Equilibrium zero-temperature lattice constant for bcc O v007	view	11498
Equilibrium zero-temperature lattice constant for bcc Ta v007	view	11348
Equilibrium zero-temperature lattice constant for diamond Ag v007	view	12751
Equilibrium zero-temperature lattice constant for diamond O v007	view	12154
Equilibrium zero-temperature lattice constant for diamond Ta v007	view	11488
Equilibrium zero-temperature lattice constant for fcc Ag v007	view	10528
Equilibrium zero-temperature lattice constant for fcc O v007	view	11736
Equilibrium zero-temperature lattice constant for fcc Ta v007	view	11726
Equilibrium zero-temperature lattice constant for sc Ag v007	view	24810
Equilibrium zero-temperature lattice constant for sc O v007	view	10822
Equilibrium zero-temperature lattice constant for sc Ta v007	view	9350

LatticeConstantHexagonalEnergy__TD_942334626465_005

Equilibrium lattice constants for hexagonal bulk structures at zero temperature and pressure v005

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	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 Ag v005	view	100786
Equilibrium lattice constants for hcp O v005	view	121570
Equilibrium lattice constants for hcp Ta v005	view	86958

LinearThermalExpansionCoeffCubic__TD_522633393614_001

Linear thermal expansion coefficient of cubic crystal structures v001

Creators: Mingjian Wen
Contributor: mjwen
Publication Year: 2019
DOI: https://doi.org/10.25950/fc69d82d

This Test Driver uses LAMMPS to compute the linear thermal expansion coefficient at a finite temperature under a given pressure for a cubic lattice (fcc, bcc, sc, diamond) of a single given species.

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)
Linear thermal expansion coefficient of fcc Ag at 293.15 K under a pressure of 0 MPa v001		view	45469432

LinearThermalExpansionCoeffCubic__TD_522633393614_002

Linear thermal expansion coefficient of cubic crystal structures v002

Creators:
Contributor: mjwen
Publication Year: 2024
DOI: https://doi.org/10.25950/9d9822ec

This Test Driver uses LAMMPS to compute the linear thermal expansion coefficient at a finite temperature under a given pressure for a cubic lattice (fcc, bcc, sc, diamond) of a single given species.

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)
Linear thermal expansion coefficient of bcc Ta at 293.15 K under a pressure of 0 MPa v002		view	2095681

PhononDispersionCurve__TD_530195868545_004

Phonon dispersion relations for an fcc lattice v004

Creators: Matt Bierbaum
Contributor: mattbierbaum
Publication Year: 2019
DOI: https://doi.org/10.25950/64f4999b

Calculates the phonon dispersion relations for fcc lattices and records the results as curves.

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)
Phonon dispersion relations for fcc Ag v004		view	87555

StackingFaultFccCrystal__TD_228501831190_002

Stacking and twinning fault energies of an fcc lattice at zero temperature and pressure v002

Creators:
Contributor: SubrahmanyamPattamatta
Publication Year: 2019
DOI: https://doi.org/10.25950/b4cfaf9a

Intrinsic and extrinsic stacking fault energies, unstable stacking fault energy, unstable twinning energy, stacking fault energy as a function of fractional displacement, and gamma surface for a monoatomic FCC 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)
Stacking and twinning fault energies for fcc Ag v002		view	87310295

SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004

High-symmetry surface energies in cubic lattices and broken bond model v004

Creators: Matt Bierbaum
Contributor: mattbierbaum
Publication Year: 2019
DOI: https://doi.org/10.25950/6c43a4e6

Calculates the surface energy of several high symmetry surfaces and produces a broken-bond model fit. In latex form, the fit equations are given by:

E_{FCC} (\vec{n}) = p_1 (4 \left( |x+y| + |x-y| + |x+z| + |x-z| + |z+y| +|z-y|\right)) + p_2 (8 \left( |x| + |y| + |z|\right)) + p_3 (2 ( |x+ 2y + z| + |x+2y-z| + |x-2y + z| + |x-2y-z| + |2x+y+z| + |2x+y-z| +|2x-y+z| +|2x-y-z| +|x+y+2z| +|x+y-2z| +|x-y+2z| +|x-y-2z| ) + c

E_{BCC} (\vec{n}) = p_1 (6 \left( | x+y+z| + |x+y-z| + |-x+y-z| + |x-y+z| \right)) + p_2 (8 \left( |x| + |y| + |z|\right)) + p_3 (4 \left( |x+y| + |x-y| + |x+z| + |x-z| + |z+y| +|z-y|\right)) +c.

In Python, these two fits take the following form:

def BrokenBondFCC(params, index):

import numpy
x, y, z = index
x = x / numpy.sqrt(x**2.+y**2.+z**2.)
y = y / numpy.sqrt(x**2.+y**2.+z**2.)
z = z / numpy.sqrt(x**2.+y**2.+z**2.)

return params[0]*4* (abs(x+y) + abs(x-y) + abs(x+z) + abs(x-z) + abs(z+y) + abs(z-y)) + params[1]*8*(abs(x) + abs(y) + abs(z)) + params[2]*(abs(x+2*y+z) + abs(x+2*y-z) +abs(x-2*y+z) +abs(x-2*y-z) + abs(2*x+y+z) +abs(2*x+y-z) +abs(2*x-y+z) +abs(2*x-y-z) + abs(x+y+2*z) +abs(x+y-2*z) +abs(x-y+2*z) +abs(x-y-2*z))+params[3]

def BrokenBondBCC(params, x, y, z):

import numpy
x, y, z = index
x = x / numpy.sqrt(x**2.+y**2.+z**2.)
y = y / numpy.sqrt(x**2.+y**2.+z**2.)
z = z / numpy.sqrt(x**2.+y**2.+z**2.)

return params[0]*6*(abs(x+y+z) + abs(x-y-z) + abs(x-y+z) + abs(x+y-z)) + params[1]*8*(abs(x) + abs(y) + abs(z)) + params[2]*4* (abs(x+y) + abs(x-y) + abs(x+z) + abs(x-z) + abs(z+y) + abs(z-y)) + params[3]

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)
Broken-bond fit of high-symmetry surface energies in bcc Ta v004		view	333092
Broken-bond fit of high-symmetry surface energies in fcc Ag v004		view	337667

VacancyFormationEnergyRelaxationVolume__TD_647413317626_001

Monovacancy formation energy and relaxation volume for cubic and hcp monoatomic crystals v001

Creators:
Contributor: efuem
Publication Year: 2023
DOI: https://doi.org/10.25950/fca89cea

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 fcc Ag		view	555246

VacancyFormationMigration__TD_554849987965_001

Vacancy formation and migration energies for cubic and hcp monoatomic crystals v001

Creators:
Contributor: efuem
Publication Year: 2023
DOI: https://doi.org/10.25950/c27ba3cd

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 fcc Ag		view	5140699

Errors

ElasticConstantsCubic__TD_011862047401_006

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 Ag at zero temperature v004	other	view
Elastic constants for hcp O at zero temperature v004	other	view
Elastic constants for hcp Ta at zero temperature v004	other	view

EquilibriumCrystalStructure__TD_457028483760_002

Test	Error Categories	Link to Error page
Equilibrium crystal structure and energy for AgO in AFLOW crystal prototype A3B4_mP14_14_ae_2e v002	other	view
Equilibrium crystal structure and energy for AgO in AFLOW crystal prototype AB_mC8_15_a_e v002	other	view
Equilibrium crystal structure and energy for AgO in AFLOW crystal prototype AB_mP8_14_ad_e v002	other	view
Equilibrium crystal structure and energy for AgO in AFLOW crystal prototype AB_tI32_88_cd_f v002	other	view

PhononDispersionCurve__TD_530195868545_004

Test	Error Categories	Link to Error page
Phonon dispersion relations for fcc Ag v004	other	view

SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004

Test	Error Categories	Link to Error page
Broken-bond fit of high-symmetry surface energies in bcc Ta v004	other	view
Broken-bond fit of high-symmetry surface energies in fcc Ag v004	other	view

VacancyFormationEnergyRelaxationVolume__TD_647413317626_001

Test	Error Categories	Link to Error page
Monovacancy formation energy and relaxation volume for sc O	other	view

VacancyFormationMigration__TD_554849987965_001

Test	Error Categories	Link to Error page
Vacancy formation and migration energy for sc O	other	view

Files

AgTaO3.meam
CMakeLists.txt
LICENSE
elems.meam
kimprovenance.edn
kimspec.edn
library_AgTaO3.meam

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MEAM_LAMMPS__MD_249792265679_002.txz	Tar+XZ	Linux and OS X archive
MEAM_LAMMPS__MD_249792265679_002.zip	Zip	Windows archive

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MEAM_LAMMPS_GaoOteroAouadi_2013_AgTaO__MO_112077942578_002

Verification Check Dashboard

Visualizers (in-page)

BCC Lattice Constant

Cohesive Energy Graph

Diamond Lattice Constant

Dislocation Core Energies

FCC Elastic Constants

FCC Lattice Constant

FCC Stacking Fault Energies

FCC Surface Energies

SC Lattice Constant

Cubic Crystal Basic Properties Table

Tests

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