LAMMPS MEAM potential for U developed by Fernández and Pascuet (2014) v000

Maria I. Pascuet; Julián R. Fernández

doi:10.25950/b45ccb53

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Sim_LAMMPS_MEAM_FernandezPascuet_2014_U__SM_176800861722_000

Interatomic potential for Uranium (U).
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Title A single sentence description.	LAMMPS MEAM potential for U developed by Fernández and Pascuet (2014) v000
Description	A new interatomic potential in the framework of the modified embedded atom method (MEAM) to model U metal is presented. The potential acceptably reproduces the lattice parameters and cohesive energy of the orthorhombic αU. The relative stability of the experimentally observed phase at low temperatures with respect to several other structures (bct, bcc, simple cubic, tetragonal β Np, fcc and hcp) is also taken into account. Intrinsic point defect properties compare reasonably well with data from the literature. To determine the quality of the interaction, the potential is used to study a number of properties for the pure metal at finite temperatures and the results are compared with the available data. The obtained allotropic αU ↔ γU transformation and melting temperatures are in good agreement with experimental values. Based on the simulations, a new αU ↔ γU transformation mechanism is proposed.
Species The supported atomic species.	U
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/U.html)

Contributor	Daniel S. Karls
Maintainer	Daniel S. Karls
Developer	Maria I. Pascuet Julián R. Fernández
Published on KIM	2019
How to Cite	This Simulator Model originally published in [1] is archived in OpenKIM [2-4]. [1] Fernández JR, Pascuet MI. On the accurate description of uranium metallic phases: a MEAM interatomic potential approach. Modelling and Simulation in Materials Science and Engineering [Internet]. 2014Jun;22(5):055019. Available from: https://doi.org/10.1088%2F0965-0393%2F22%2F5%2F055019 doi:10.1088/0965-0393/22/5/055019 — (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] Pascuet MI, Fernández JR. LAMMPS MEAM potential for U developed by Fernández and Pascuet (2014) v000. OpenKIM; 2019. doi:10.25950/b45ccb53 [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.
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. 29 Citations (18 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 . L. Kolotova and I. Gordeev, “Structure and Phase Transition Features of Monoclinic and Tetragonal Phases in U–Mo Alloys,” Crystals. 2020. link Times cited: 2 Abstract: Using molecular dynamics simulations, we studied the structu… read more Abstract: Using molecular dynamics simulations, we studied the structural properties of orthorhombic, monoclinic, and body-centered tetragonal (bct) phases of U–Mo alloys. A sequence of shear transformations between metastable phases takes place upon doping of uranium with molybdenum from pure α -U: orthorhombic α ′ → monoclinic α ″ → bct γ 0 → body-centered cubic (bcc) with doubled lattice constant γ s → bcc γ . The effects of alloy content on the structure of these phases have been investigated. It has been shown that increase in molybdenum concentration leads to an increase in the monoclinic angle and is more similar to the γ 0 -phase. In turn, tetragonal distortion of the γ 0 -phase lattice with displacement of a central atom in the basic cell along the <001> direction makes it more like the α ″ -phase. Both of these effects reduce the necessary shift in atomic positions for the α ″ → γ 0 -phase transition. read less P. Jiang et al., “Development of U-Zr-Xe ternary interatomic potentials appropriate for simulation of defect and Xe behaviors in U-Zr system,” Journal of Nuclear Materials. 2023. link Times cited: 0 Y. Wang, B. Beeler, and A. Jokisaari, “An atomistic study of fundamental bulk and defect properties in α-uranium,” Journal of Nuclear Materials. 2023. link Times cited: 0 S. Starikov and D. Smirnova, “Details of structure transformations in pure uranium and U-Mo alloys: insights from classical atomistic simulation,” Journal of Nuclear Materials. 2023. link Times cited: 1 J. French and X. Bai, “Molecular Dynamics Studies of Grain Boundary Mobility and Anisotropy in BCC γ-Uranium,” Journal of Nuclear Materials. 2022. link Times cited: 3 W. Ouyang, W. Lai, J. Li, J.-bo Liu, and B.-xin Liu, “Atomic Simulations of U-Mo under Irradiation: A New Angular Dependent Potential,” Metals. 2021. link Times cited: 4 Abstract: Uranium-Molybdenum alloy has been a promising option in the … read more Abstract: Uranium-Molybdenum alloy has been a promising option in the production of metallic nuclear fuels, where the introduction of Molybdenum enhances mechanical properties, corrosion resistance, and dimensional stability of fuel components. Meanwhile, few potential options for molecular dynamics simulations of U and its alloys have been reported due to the difficulty in the description of the directional effects within atomic interactions, mainly induced by itinerant f-electron behaviors. In the present study, a new angular dependent potential formalism proposed by the author’s group has been further applied to the description of the U-Mo systems, which has achieved a moderately well reproduction of macroscopic properties such as lattice constants and elastic constants of reference phases. Moreover, the potential has been further improved to more accurately describe the threshold displacement energy surface at intermediate and short atomic distances. Simulations of primary radiation damage in solid solutions of the U-Mo system have also been carried out and an uplift in the residual defect population has been observed when the Mo content decreases to around 5 wt.%, which corroborates the negative role of local Mo depletion in mitigation of irradiation damage and consequent swelling behavior. read less A. Antropov, V. Ozrin, G. S. Smirnov, V. Stegailov, and V. I. Tarasov, “Bubbles in γ-uranium: atomistic simulation of surface self-diffusion,” Journal of Physics: Conference Series. 2018. link Times cited: 3 Abstract: Mechanistic models of nuclear fuels require development of m… read more Abstract: Mechanistic models of nuclear fuels require development of multi-scale models that provides the necessary microscopic parameters that are usually cannot be determined experimentally. In this work we present the results of atomistic calculations of the surface diffusivity for nanometer bubbles in gamma-uranium that is used as a parameter in the rate-theory approach describing bubble diffusion. The unexpected features of surface diffusion are revealed and the accuracy of the rate-theory approach is estimated. read less B. Beeler, Y. Zhang, M. Okuniewski, and C. Deo, “Calculation of the displacement energy of α and γ uranium,” Journal of Nuclear Materials. 2018. link Times cited: 18 S. Phillpot et al., “Charge Optimized Many Body (COMB) potentials for simulation of nuclear fuel and clad,” Computational Materials Science. 2018. link Times cited: 19 S. Starikov, L. Kolotova, A. Kuksin, D. Smirnova, and V. Tseplyaev, “Atomistic simulation of cubic and tetragonal phases of U-Mo alloy: Structure and thermodynamic properties,” Journal of Nuclear Materials. 2018. link Times cited: 46 K. Migdal, P. Pokatashkin, and A. Yanilkin, “Thermodynamic properties and phase transitions of γ and liquid uranium: QMD and classical MD modeling.” 2017. link Times cited: 1 Abstract: The application of molecular dynamics allows us to take into… read more Abstract: The application of molecular dynamics allows us to take into account the influence of temperature on thermodynamic properties and phase transitions. In this work different uranium phases are investigated at finite temperatures by means of quantum and classical molecular dynamics. The stability of high temperature γ phase is discussed. The boundaries of phase stability are estimated based on quantum molecular results. In order to investigate phase transitions new interatomic potential is developed by force-matching method. The melting curve up to 750 GPa is obtained by Z-modified method. The results are in a good agreement with experimental data and classical molecular dynamics simulation by two phase methods up to 100 GPa.The application of molecular dynamics allows us to take into account the influence of temperature on thermodynamic properties and phase transitions. In this work different uranium phases are investigated at finite temperatures by means of quantum and classical molecular dynamics. The stability of high temperature γ phase is discussed. The boundaries of phase stability are estimated based on quantum molecular results. In order to investigate phase transitions new interatomic potential is developed by force-matching method. The melting curve up to 750 GPa is obtained by Z-modified method. The results are in a good agreement with experimental data and classical molecular dynamics simulation by two phase methods up to 100 GPa. read less K. Fidanyan and V. Stegailov, “Vibrational properties of bcc U and Mo at different temperatures,” Journal of Physics: Conference Series. 2016. link Times cited: 2 Abstract: An accurate description of the vibrational density of states… read more Abstract: An accurate description of the vibrational density of states is required for calculation of thermodynamic properties of crystal lattices as well as defect migration rates in the Vineyard theory framework. In this work we use EAM and MEAM interatomic potentials and apply the zero temperature lattice dynamics calculations and the velocity autocorrelation function calculations at finite temperatures to study vibrational density of states in bcc molybdenum and bcc uranium lattices. The latter case is especially interesting since γ-U is thermodynamically not favorable at low temperatures and is not observed in experiments. read less A. Kuksin, S. Starikov, D. Smirnova, and V. Tseplyaev, “The diffusion of point defects in uranium mononitride: Combination of DFT and atomistic simulation with novel potential,” Journal of Alloys and Compounds. 2016. link Times cited: 24 M. I. Pascuet and J. R. Fernández, “Atomic interaction of the MEAM type for the study of intermetallics in the Al–U alloy,” Journal of Nuclear Materials. 2015. link Times cited: 37 A. P. Moore, B. Beeler, C. Deo, M. Baskes, and M. Okuniewski, “Atomistic modeling of high temperature uranium–zirconium alloy structure and thermodynamics,” Journal of Nuclear Materials. 2015. link Times cited: 41 D. Smirnova, A. Kuksin, and S. Starikov, “Investigation of point defects diffusion in bcc uranium and U–Mo alloys,” Journal of Nuclear Materials. 2015. link Times cited: 47 Y. Li, “A universal COMB potential for the whole composition range of the uranium oxygen system,” Journal of Nuclear Materials. 2019. link Times cited: 6 A. Antropov, K. Fidanyan, and V. Stegailov, “Phonon density of states for solid uranium: Accuracy of the embedded atom model classical interatomic potential,” Journal of Physics: Conference Series. 2018. link Times cited: 8 Abstract: An accurate computation of the vibrational properties of a c… read more Abstract: An accurate computation of the vibrational properties of a crystal lattice, such as phonon density of states and dispersion curves, is necessary for the description of thermodynamic properties of the solid state as well as defect migration rates. In this work, we use a simple embedded atom model classical interatomic potential. The phonon density of states for the α and γ phases of uranium at different temperatures was calculated by three methods: the lattice dynamics approach, the Fourier transformation of the velocity autocorrelation function and the Green’s function method for lattice dynamics. read less H. Chen, D. Yuan, H. Geng, W. Hu, and B. Huang, “Development of a machine-learning interatomic potential for uranium under the moment tensor potential framework,” Computational Materials Science. 2023. link Times cited: 0 J. Chen, W. Ouyang, W. Lai, J. Li, and Z. Zhang, “A new type angular-dependent interatomic potential and its application to model displacement cascades in uranium,” Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms. 2019. link Times cited: 5 B. Beeler, M. Baskes, D. Andersson, M. Cooper, and Y. Zhang, “A modified Embedded-Atom Method interatomic potential for uranium-silicide,” Journal of Nuclear Materials. 2017. link Times cited: 26 H. Wang, X. Pan, Y.-feng Wang, X.-R. Chen, Y.-X. Wang, and H. Geng, “Lattice dynamics and elastic properties of α-U at high-temperature and high-pressure by machine learning potential simulations,” Journal of Nuclear Materials. 2022. link Times cited: 6 B. G. del Rio, L. González, and D. González, “First principles study of liquid uranium at temperatures up to 2050 K,” Journal of Physics: Condensed Matter. 2020. link Times cited: 2 Abstract: Uranium compounds are used as fissile materials in nuclear r… read more Abstract: Uranium compounds are used as fissile materials in nuclear reactors. In present day reactors the most used nuclear fuel is uranium dioxide, but in generation-IV reactors other compounds are also being considered, such as uranium carbide and uranium mononitride. Upon possible accidents where the coolant would not circulate or be lost the core of the reactor would reach very high temperatures, and therefore it is essential to understand the behaviour of the nuclear fuel under such conditions for proper risk assessment. We consider here molten metallic uranium at several temperatures ranging from 1455 to 2050 K. Even though metallic uranium is not a candidate for nuclear fuel it could nevertheless be produced due to the thermochemical instability of uranium nitride at high temperatures. We use first principles techniques to analyse the behaviour of this system and obtain basic structural and dynamic properties, as well as some thermodynamic and transport properties, including atomic diffusion and viscosity. read less A. A. Saltos, N. Peters, and K. Hammond, “Thermal neutron scattering cross sections of 238U and 235U in the γ phase,” Journal of Physics: Condensed Matter. 2018. link Times cited: 4 Abstract: The development of metallic, low-enrichment uranium fuels re… read more Abstract: The development of metallic, low-enrichment uranium fuels requires accurate prediction of their neutron transport properties and reactivity parameters, which in turn require thermal neutron scattering data. Accurate prediction of thermal neutron scattering data, including thermal cross sections, requires knowledge of the phonon scattering properties of the medium, but such matrix binding effects in next-generation fuels such as U–Mo, U–Zr, and U–Si are typically neglected because these effects are often difficult to measure or calculate. Using molecular dynamics simulations with previously published interatomic potentials, we calculate the phonon dispersion relations and phonon densities of states for 235U and 238U in the α and γ phases. The performance of these potentials was evaluated using published ab initio simulation data and inelastic neutron scattering data. The phonon densities of states obtained by each potential were then utilized to calculate the thermal neutron scattering cross sections of 235U and 238U at 1113 K using the NJOY program. The resulting thermal neutron scattering cross sections are assessed by comparison to data obtained from available experimental densities of states. The cross sections generated show how the addition of binding effects decreases the cross section by up to a factor of six over the free-atom model. A definite effect on reactivity is also demonstrated by the use of these thermal libraries on a simple core model. As a consequence, the cross sections generated in this work provide a better description of the true cross section than the free-atom data currently available. We also discuss the sensitivity of the thermal scattering cross sections to the phonon density of states. read less K. E. Garrett et al., “Carbon diffusion in molten uranium: an ab initio molecular dynamics study,” Modelling and Simulation in Materials Science and Engineering. 2018. link Times cited: 4 Abstract: In this work we used ab initio molecular dynamics within the… read more Abstract: In this work we used ab initio molecular dynamics within the framework of density functional theory and the projector-augmented wave method to study carbon diffusion in liquid uranium at temperatures above 1600 K. The electronic interactions of carbon and uranium were described using the local density approximation (LDA). The self-diffusion of uranium based on this approach is compared with literature computational and experimental results for liquid uranium. The temperature dependence of carbon and uranium diffusion in the melt was evaluated by fitting the resulting diffusion coefficients to an Arrhenius relationship. We found that the LDA calculated activation energy for carbon was nearly twice that of uranium: 0.55 ± 0.03 eV for carbon compared to 0.32 ± 0.04 eV for uranium. Structural analysis of the liquid uranium–carbon system is also discussed. read less K. Migdal, P. Pokatashkin, and A. Yanilkin, “Investigation of melting at the uranium γ phase by quantum and classical molecular dynamics methods,” High Temperature. 2017. link Times cited: 3 Y. Li, A. Chernatynskiy, J. Kennedy, S. Sinnott, and S. Phillpot, “Lattice expansion by intrinsic defects in uranium by molecular dynamics simulation,” Journal of Nuclear Materials. 2016. link Times cited: 13 L. Kolotova and S. Starikov, “Anisotropy of the U–Mo alloy: Molecular-dynamics study,” The Physics of Metals and Metallography. 2016. link Times cited: 1 J. Yu, Y. Zhang, and J. Hales, “Milestone report on MD potential development for uranium silicide.” 2016. link Times cited: 0 Abstract: This report summarizes the progress on the interatomic poten… read more Abstract: This report summarizes the progress on the interatomic potential development of triuranium-disilicide (U3Si2) for molecular dynamics (MD) simulations. The development is based on the Tersoff type potentials for single element U and Si. The Si potential is taken from the literature and a Tersoff type U potential is developed in this project. With the primary focus on the U3Si2 phase, some other U-Si systems such as U3Si are also included as a test of the transferability of the potentials for binary U-Si phases. Based on the potentials for unary U and Si, two sets of parameters for the binary U-Si system are developed using the Tersoff mixing rules and the cross-term fitting, respectively. The cross-term potential is found to give better results on the enthalpy of formation, lattice constants and elastic constants than those produced by the Tersoff mixing potential, with the reference data taken from either experiments or density functional theory (DFT) calculations. In particular, the results on the formation enthalpy and lattice constants for the U3Si2 phase and lattice constants for the high temperature U3Si (h-U3Si) phase generated by the cross-term potential agree well with experimental data. Reasonable agreements are also reached on the elastic constants of U3Si2,more » on the formation enthalpy for the low temperature U3Si (m-U3Si) and h-U3Si phases, and on the lattice constants of m-U3Si phase. All these phases are predicted to be mechanically stable. The unary U potential is tested for three metallic U phases (α, β, γ). The potential is found capable to predict the cohesive energies well against experimental data for all three phases. It matches reasonably with previous experiments on the lattice constants and elastic constants of αU.« less read less
Funding	Not available

Short KIM ID The unique KIM identifier code.	SM_176800861722_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_MEAM_FernandezPascuet_2014_U__SM_176800861722_000
DOI	10.25950/b45ccb53 https://doi.org/10.25950/b45ccb53 https://commons.datacite.org/doi.org/10.25950/b45ccb53
KIM Item Type	Simulator Model
KIM API Version	2.1
Simulator Name The name of the simulator as defined in kimspec.edn.	LAMMPS
Potential Type	meam
Simulator Potential	meam/c
Run Compatibility	portable-models

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 9.42987e-10 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
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

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: U

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: U

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: U

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: U

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: U

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.

Species: U

Cubic Crystal Basic Properties Table

Species: U

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 U v003	view	2559
Cohesive energy versus lattice constant curve for diamond U v004	view	3018
Cohesive energy versus lattice constant curve for fcc U v004	view	2775
Cohesive energy versus lattice constant curve for sc U v004	view	3093

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	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 U in AFLOW crystal prototype A_oC4_63_c at zero temperature and pressure v000		view	282703

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 U at zero temperature v006	view	2271
Elastic constants for diamond U at zero temperature v001	view	13595
Elastic constants for fcc U at zero temperature v006	view	2879
Elastic constants for sc U at zero temperature v006	view	2143

ElasticConstantsHexagonal__TD_612503193866_003

Elastic constants for hexagonal crystals at zero temperature v003

Creators: Junhao Li
Contributor: jl2922
Publication Year: 2018
DOI: https://doi.org/10.25950/2e4b93d9

Computes the elastic constants for hcp crystals 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 hcp U at zero temperature		view	5262

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 U in AFLOW crystal prototype A_cF4_225_a v002	view	59849
Equilibrium crystal structure and energy for U in AFLOW crystal prototype A_cI2_229_a v002	view	50735
Equilibrium crystal structure and energy for U in AFLOW crystal prototype A_oC4_63_c v002	view	92688

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 U v007	view	7357
Equilibrium zero-temperature lattice constant for diamond U v007	view	10332
Equilibrium zero-temperature lattice constant for fcc U v007	view	7325
Equilibrium zero-temperature lattice constant for sc U v007	view	7006

LatticeConstantHexagonalEnergy__TD_942334626465_004

Equilibrium lattice constants for hexagonal bulk structures at zero temperature and pressure v004

Creators: Junhao Li
Contributor: jl2922
Publication Year: 2018
DOI: https://doi.org/10.25950/25bcc28b

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 U		view	9914

Errors

CohesiveEnergyVsLatticeConstant__TD_554653289799_003

Test	Error Categories	Link to Error page
Cohesive energy versus lattice constant curve for bcc U v004	other	view

EquilibriumCrystalStructure__TD_457028483760_000

Test	Error Categories	Link to Error page
Equilibrium crystal structure and energy for U in AFLOW crystal prototype A_oC4_63_c v000	other	view

LatticeConstantHexagonalEnergy__TD_942334626465_005

Test	Error Categories	Link to Error page
Equilibrium lattice constants for hcp U v005	other	view

No Driver

Verification Check	Error Categories	Link to Error page
MemoryLeak__VC_561022993723_004	other	view
PeriodicitySupport__VC_895061507745_004	other	view

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CMakeLists.txt
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U.meam
kimprovenance.edn
kimspec.edn
library-U.meam
smspec.edn

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Sim_LAMMPS_MEAM_FernandezPascuet_2014_U__SM_176800861722_000

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

Errors

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