EAM potential (LAMMPS cubic hermite tabulation) for the Fe-Ni-Cr system developed by Beland et al. (2017) v000

Laurent K. Béland; Artur Tamm; Sai Mu; German D. Samolyuk; Yuri N. Osetskiy; Alvo Aabloo; Mattias Klintenberg; A. Caro; Roger E. Stoller

doi:10.25950/3b5d96b4

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EAM_Dynamo_BelandTammMu_2017_FeNiCr__MO_715003088863_000

There is a newer version of this item. See EAM_Dynamo_BelandTammMu_2017_FeNiCr__MO_715003088863_001

Interatomic potential for Chromium (Cr), Iron (Fe), Nickel (Ni).
Use this Potential

Title A single sentence description.	EAM potential (LAMMPS cubic hermite tabulation) for the Fe-Ni-Cr system developed by Beland et al. (2017) v000
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.	This is a modification of an existing embedded-atom method FeNiCr potential to handle short-range interactions. Density functional theory is used to calculate the energetics of two atoms approaching each other, embedded in the alloy, and to calculate the equation of state of the alloy as it is compressed. The pairwise terms and the embedding terms of the potential are modified in accordance with the ab initio results.
Species The supported atomic species.	Cr, Fe, Ni
Disclaimer A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.	None
Content Origin	https://www.ctcms.nist.gov/potentials/entry/2017--Beland-L-K-Tamm-A-Mu-S-et-al--Fe-Ni-Cr/

Contributor	I Nikiforov
Maintainer	I Nikiforov
Developer	Laurent K. Béland Artur Tamm Sai Mu German D. Samolyuk Yuri N. Osetskiy Alvo Aabloo Mattias Klintenberg A. Caro Roger E. Stoller
Published on KIM	2022
How to Cite	Click here to download this 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. 32 Citations (23 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 . R. Shi et al., “Research on the behaviour and mechanism of void welding based on multiple scales,” High Temperature Materials and Processes. 2023. link Times cited: 1 Abstract: As the core foundation of major national equipment, large fo… read more Abstract: As the core foundation of major national equipment, large forgings have a great influence on the national economic construction, the development of national defence equipment and the development of modern cutting-edge science and technology. In the production of large forgings, welding the internal void of forgings is a technical problem that directly affects the quality of large forgings. In view of the phenomenon of void welding in large forgings, the behaviour and mechanism of void welding were deeply studied based on the stretching test and molecular dynamics simulation, combined with a lot of theoretical analysis. The results show that multi-pass stretching deformation is a kind of plastic deformation process which can eliminate void defects. When the forging ratio reaches 2.2, the void can be welded completely and the tensile strength can be restored to the level of the matrix. With the increase of compression deformation, the stress will increase sharply, especially at the grain boundary. In addition, the main void welding mechanism of 30Cr2Ni4MoV steel is the recrystallization and grain growth mechanism. Recrystallization and grain growth are of great significance for promoting the reduction of void volume and realizing metallurgical bonding of the interface. read less B. Waters, D. S. Karls, I. Nikiforov, R. Elliott, E. Tadmor, and B. Runnels, “Automated determination of grain boundary energy and potential-dependence using the OpenKIM framework,” Computational Materials Science. 2022. link Times cited: 5 H. Chen, S. He, J. Chen, F. Chen, S. Zhang, and Y. Zhang, “Molecular dynamics simulation of nanocrack closure mechanism and interface behaviors of polycrystalline austenitic steel,” Frontiers in Materials. 2022. link Times cited: 0 Abstract: Void-type defects in heavy forgings deteriorate their mechan… read more Abstract: Void-type defects in heavy forgings deteriorate their mechanical properties and service life. In this work, the evolutions of a pre-crack closure and the healing and mechanical properties of FeCrNi polycrystalline samples are assessed under different loading conditions using molecular dynamics simulation. The stress–strain curves show that the sample with interface exhibits higher Young’s modulus and yield strength than those with cracks, despite the loading conditions. These results imply that samples under compression loading have a higher ability to resist plasticity, while the shear stress facilitates plastic flow. Crack closure and healing occur under compression stress by dislocation-dominant plastic deformation, while the crack length shrinks and the crack tips expand along grain boundaries (GBs) and the interface because of its higher stress under shear loading. Dislocation activities, including dislocation emission, slip, and interactions with cracks, grain boundaries, and dislocations, contribute to the plasticity of the specimen under compressive loading. In addition to dislocation activities, grain boundary slip, grain rotation, and twinning are potential plastic-deformation mechanisms under shear loading. read less C. Dong and W. Jiang, “Molecular dynamics study on the effect of grain size on the plastic deformation of Fe-Cr-Ni alloy nanopolycrystals,” Materials Today Communications. 2023. link Times cited: 0 W. Guo, Q.-X. Bai, Y. Dou, T. Wang, and H. Wang, “Effect of stainless-steel substrate grain boundaries on surface graphene morphology and nano-friction behavior,” Applied Surface Science. 2023. link Times cited: 0 C. H. Pham, H. Lorenzana, J. Belof, and N. Goldman, “Hugoniot properties of porous stainless steel: Insights from molecular dynamics simulations,” Journal of Applied Physics. 2023. link Times cited: 0 Abstract: We present a systematic study of Hugoniot properties of poro… read more Abstract: We present a systematic study of Hugoniot properties of porous 316L stainless steel using both a simple interpolation scheme and direct shock simulations in order to probe pore collapse kinetics as well as final thermodynamic states. Both methods indicate that equilibrated Hugoniot properties depend on pore density only and not on the pore distribution or size. We then create a simple porous equation of state model that is shown to be accurate for a range of validation data. This allows us to extend our simulations to make direct comparison to experimental data that have generally significantly larger system sizes and durations. In addition, our direct shock simulations indicate that the relaxation time after hotspot formation is system size dependent and can reach nanosecond timescales for the largest pores investigated in our study, thereby possibly having a measurable effect on fast dynamic loading experiments read less Y. Zhao, Y. Li, F. Yang, Z. Xie, X. Wu, and Y. Wang, “Irradiation performance of concentrated solid-solution alloys: insight into defect behaviors,” Journal of Nuclear Materials. 2023. link Times cited: 0 C.-L. Chen, S. Galitskiy, A. Mishra, and A. Dongare, “Modeling laser interactions with aluminum and tantalum targets using a hybrid atomistic-continuum model,” Journal of Applied Physics. 2023. link Times cited: 1 Abstract: A hybrid atomistic-continuum method can model the microstruc… read more Abstract: A hybrid atomistic-continuum method can model the microstructure evolution of metals subjected to laser irradiation. This method combines classical molecular dynamics (MD) simulations with the two-temperature model (TTM) to account for the laser energy absorption and heat diffusion behavior. Accurate prediction of the temperature evolution in the combined MD-TTM method requires reliable accuracy in electron heat capacity, electron thermal conductivity, and electron–phonon coupling factor across the temperatures generated. This study uses the electronic density of states (DOS) obtained from first-principle calculations. The calculated electron temperature-dependent parameters are used in MD-TTM simulations to study the laser metal interactions in FCC and BCC metals and the phenomenon of laser shock loading and melting. This study uses FCC Al and BCC Ta as model systems to demonstrate this capability. When subjected to short pulsed laser shocks, the dynamic failure behavior predicted using temperature-dependent parameters is compared with the experimentally reported single-crystal and nanocrystalline Al and Ta systems. The MD-TTM simulations also investigate laser ablation and melting behavior of Ta to compare with the ablation threshold reported experimentally. This manuscript demonstrates that integrating the temperature-dependent parameters into MD-TTM simulations leads to the accurate modeling of the laser–metal interaction and allows the prediction of the kinetics of the solid–liquid interface. read less C. Dai, Q. Wang, A. Prudil, W. Li, and L. Walters, “Radiation-induced segregation at grain boundaries of Alloy 800H: experimentally-informed atomistic simulations,” Journal of Nuclear Materials. 2023. link Times cited: 0 L. Liu et al., “Displacement cascades database from molecular dynamic simulations in tungsten,” Journal of Nuclear Materials. 2023. link Times cited: 1 P. Simonnin, D. Schreiber, B. Uberuaga, and K. Rosso, “Atomic Diffusion, Segregation, and Grain Boundary Migration in Nickel-Based Alloys from Molecular Dynamics Simulations,” SSRN Electronic Journal. 2023. link Times cited: 4 K. Peng, H. Huang, H.-F. Xu, Y. Kong, L. Zhu, and Z. Liu, “A molecular dynamics study of laser melting of densely packed stainless steel powders,” International Journal of Mechanical Sciences. 2022. link Times cited: 1 P. Zhang, X. Yang, Y. Wang, S. Huang, Y.-Y. Xu, and H. Song, “Effect of aging temperature on ordered structure of Ni-Cr-Al-Fe precision resistance alloy,” Materials Characterization. 2022. link Times cited: 0 G. Ge et al., “Effects of order and disorder on the defect evolution of NiFe binary alloys from atomistic simulations,” Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms. 2021. link Times cited: 4 S. Zhao, “Influence of temperature and alloying elements on the threshold displacement energies in concentrated Ni–Fe–Cr alloys,” Chinese Physics B. 2021. link Times cited: 3 P. Simonnin, D. Schreiber, and K. Rosso, “Predicting the temperature dependence of self-diffusion behavior in Ni-Cr alloys via molecular dynamics,” Materials today communications. 2021. link Times cited: 6 H. Zhu, J. Chen, H. Chen, L. Fang, and K. Sun, “Loading Direction-Dependent Mechanical Properties of Columnar Polycrystal: A Molecular Dynamics Study,” Journal of Materials Engineering and Performance. 2021. link Times cited: 4 R. Collette and J. King, “Molecular dynamics simulations of radiation cascade evolution near cellular dislocation structures in additively manufactured stainless steels,” Journal of Nuclear Materials. 2021. link Times cited: 8 S. Paul, D. Schwen, M. Short, and K. Momeni, “Effect of Irradiation on Ni-Inconel/Incoloy Heterostructures in Multimetallic Layered Composites,” Journal of Nuclear Materials. 2021. link Times cited: 12 S. Wu, H. Cao, D. Wang, L. Jia, and Y. Dou, “Cascades Damage in γ-Iron from Molecular Dynamics Simulations,” Materials Science Forum. 2020. link Times cited: 0 Abstract: The degradation of austenitic stainless steels under irradia… read more Abstract: The degradation of austenitic stainless steels under irradiation environment is a known problem for nuclear reactors, which starts from atoms displacement cascade. Here, molecular dynamics (MD) simulations have been used to investigate the formation of atomic displacement cascade in γ-iron for energies of the primary knock-on atom (PKA) up to 40 keV at 300 K. The number of Frenkel pairs increased sharply until a peak value was reached, which occurred at a time in the range of 0.1-2 ps. After that, a number of defects gradually decreased and became stabilized. Compared with α-iron, there was less defects in the stable stage, and more clustered defects were produced in γ-iron. Within the range of PKA energies, two regimes of power-law energy-dependence of the defect production were observed, which converge on 16.8 keV. The transition energy also marks the onset of the formation of large self-interstitial atom (SIA) clusters and vacancy clusters. Interstitial and vacancy clusters were in the form of Shockley, Frank dislocation loops and Stir-Rod dislocation loops. read less Y. Wang et al., “Short-range ordering in a commercial Ni-Cr-Al-Fe precision resistance alloy,” Materials & Design. 2019. link Times cited: 16 A. Arjhangmehr and S. Feghhi, “A comparative study of primary damage state in Ni and NiCr/NiFe with a model grain boundary structure,” Computational Materials Science. 2018. link Times cited: 5 I. C. Njifon and E. Torres, “Cumulative effects of primary radiation damage in alloy 800H: An atomistic simulation study,” Journal of Nuclear Materials. 2023. link Times cited: 0 K. Chu et al., “Investigation of chemical short range order strengthening in a model Fe–12Ni–18Cr (at. %) stainless steel alloy: A modeling and experimental study,” Acta Materialia. 2023. link Times cited: 0 Y. Lei et al., “An Embedded-Atom Method Potential for studying the properties of Fe-Pb solid-liquid interface,” Journal of Nuclear Materials. 2022. link Times cited: 1 B. Zhang, Y. Wang, J. Chen, J. Li, and W. Lai, “Development of an angular-dependent potential for radiation damage study in Fe-Si solutions,” Journal of Nuclear Materials. 2020. link Times cited: 3 P. Saidi et al., “Effect of He on the Order-Disorder Transition in Ni_3Al under Irradiation.,” Physical review letters. 2020. link Times cited: 9 Abstract: The order-disorder transition in Ni-Al alloys under irradiat… read more Abstract: The order-disorder transition in Ni-Al alloys under irradiation represents an interplay between various reordering processes and disordering due to thermal spikes generated by incident high energy particles. Typically, ordering is enabled by diffusion of thermally generated vacancies, and can only take place at temperatures where they are mobile and in sufficiently high concentration. Here, in situ transmission electron micrographs reveal that the presence of He-usually considered to be a deleterious immiscible atom in this material-promotes reordering in Ni_{3}Al at temperatures where vacancies are not effective ordering agents. A rate-theory model is presented, that quantitatively explains this behavior, based on parameters extracted from atomistic simulations. These calculations show that the V_{2}He complex is an effective agent through its high stability and mobility. It is surmised that immiscible atoms may stabilize reordering agents in other materials undergoing driven processes, and preserve ordered phases at temperature where the driven processes would otherwise lead to disorder. read less J. Drobny and D. Curreli, “F-TRIDYN simulations of tungsten self-sputtering and applications to coupling plasma and material codes,” Computational Materials Science. 2018. link Times cited: 11 A. Ghorbani, Y. Luo, P. Saidi, and L. Béland, “Anisotropic diffusion of radiation-induced self-interstitial clusters in HCP zirconium: A molecular dynamics and rate-theory assessment,” Scripta Materialia. 2023. link Times cited: 0 A. Tamm, M. Caro, A. Caro, and A. Correa, “Role of electrons in collision cascades in solids. II. Molecular dynamics,” Physical Review B. 2019. link Times cited: 12 C. Dai, F. Long, P. Saidi, L. Béland, Z. Yao, and M. Daymond, “Primary damage production in the presence of extended defects and growth of vacancy-type dislocation loops in hcp zirconium,” Physical Review Materials. 2019. link Times cited: 13 Abstract: Production rates in long-term predictive radiation damage ac… read more Abstract: Production rates in long-term predictive radiation damage accumulation models are generally considered independent of the material's microstructure for reactor components. In this study, the effect of pre-existing microstructural elements on primary damage production in alpha-Zr -- and vice-versa -- is assessed by molecular dynamics (MD) simulations. a-type dislocation loops, c-component dislocation loops and a tilt grain boundary (GB) were considered. Primary damage production is reduced in the presence of all these microstructural elements, and clustering behavior is dependent on the microstructure. Collision cascades do not cause a-type loop growth or shrinkage, but they cause c-component loop shrinkage. Cascades in the presence of the GBs produce more vacancies than interstitials. This result, as well as other theoretical, MD and experimental evidence, confirm that vacancy loops will grow in the vacancy supersaturated environment near GBs. Distinct temperature-dependent growth regimes are identified. Also, MD reveals cascade-induced events where a-type vacancy loops are absorbed by GBs. Fe segregation at the loops inhibits this cascade-induced absorption. read less K. Yang, L. Lang, H. Deng, F. Gao, and W. Hu, “Modified analytic embedded atom method potential for chromium,” Modelling and Simulation in Materials Science and Engineering*. 2018. link Times cited: 5 Abstract: In the present paper, we have developed a modified analytic … read more Abstract: In the present paper, we have developed a modified analytic embedded atom method potential for chromium. To solve the problem of a negative Cauchy relation for body-centered cubic metal at zero Kelvin temperature, a modification term is added to the total energy. Compared with available interatomic potentials, the present one is easier to be extended because of its analytic form. The fitted or input parameters are all well reproduced, and the properties beyond the fitting range (such as Cauchy relation, melting point and self-interstitial atom formation energies) are also well predicted. We have also studied the relation between the stacking faults energy and 1 2 〈 111 〉 screw dislocation core structure with different potentials. Especially, only our potential predicts a compact core structure, which agrees with the results obtained by density functional theory calculations. read less
Funding	Funder: Basic Energy Sciences Funder: Carl Tryggers Stiftelse för Vetenskaplig Forskning Award Number: ANR-11-LABX-0053, ANR-11-IDEX- 0001-02 Funder: Agence Nationale de la Recherche Funder: Natural Sciences and Engineering Research Council of Canada Funder: Fonds Québécois de la Recherche sur la Nature et les Technologies Funder: Massachusetts Institute of Technology

Short KIM ID The unique KIM identifier code.	MO_715003088863_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.	EAM_Dynamo_BelandTammMu_2017_FeNiCr__MO_715003088863_000
DOI	10.25950/3b5d96b4 https://doi.org/10.25950/3b5d96b4 https://commons.datacite.org/doi.org/10.25950/3b5d96b4
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 EAM_Dynamo__MD_120291908751_005
Driver	EAM_Dynamo__MD_120291908751_005
KIM API Version	2.2
Potential Type	eam

Verification Check Dashboard

(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
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
B The letter grade B was assigned because the normalized error in the computation was 2.19778e-08 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
N/A Unable to perform verification check due to an error.	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: Ni

Species: Fe

Species: Cr

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: Ni

Species: Fe

Species: Cr

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: Cr

Species: Ni

Species: Fe

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: Ni

Species: Cr

Species: Fe

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: Cr

Species: Fe

Species: Ni

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: Ni

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: Ni

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: Fe

Species: Cr

Species: Ni

Cubic Crystal Basic Properties Table

Species: Cr

Species: Fe

Species: Ni

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 Cr v004	view	14238
Cohesive energy versus lattice constant curve for bcc Fe v004	view	22848
Cohesive energy versus lattice constant curve for bcc Ni v004	view	11766
Cohesive energy versus lattice constant curve for diamond Cr v004	view	11398
Cohesive energy versus lattice constant curve for diamond Fe v004	view	15170
Cohesive energy versus lattice constant curve for diamond Ni v004	view	11597
Cohesive energy versus lattice constant curve for fcc Cr v004	view	14135
Cohesive energy versus lattice constant curve for fcc Fe v004	view	11885
Cohesive energy versus lattice constant curve for fcc Ni v004	view	12114
Cohesive energy versus lattice constant curve for sc Cr v004	view	13988
Cohesive energy versus lattice constant curve for sc Fe v004	view	18114
Cohesive energy versus lattice constant curve for sc Ni v004	view	12045

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 CrFe in AFLOW crystal prototype A2B_cF24_227_c_b at zero temperature and pressure v000	view	105783
Elastic constants for CrNi in AFLOW crystal prototype A2B_cF24_227_c_b at zero temperature and pressure v000	view	111616
Elastic constants for FeNi in AFLOW crystal prototype A2B_cF24_227_c_b at zero temperature and pressure v000	view	347783

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 Cr at zero temperature v006	view	17943
Elastic constants for bcc Ni at zero temperature v006	view	18947
Elastic constants for diamond Fe at zero temperature v001	view	16847
Elastic constants for fcc Cr at zero temperature v006	view	9691
Elastic constants for fcc Fe at zero temperature v006	view	18191
Elastic constants for fcc Ni at zero temperature v006	view	9803
Elastic constants for sc Cr at zero temperature v006	view	20835
Elastic constants for sc Fe at zero temperature v006	view	9542
Elastic constants for sc Ni at zero temperature v006	view	10287

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 CrFe in AFLOW crystal prototype A2B_cF24_227_c_b v002	view	319292
Equilibrium crystal structure and energy for CrNi in AFLOW crystal prototype A2B_cF24_227_c_b v002	view	216974
Equilibrium crystal structure and energy for FeNi in AFLOW crystal prototype A2B_cF24_227_c_b v002	view	369943
Equilibrium crystal structure and energy for CrNi in AFLOW crystal prototype A3B_cF16_225_ac_b v002	view	122873
Equilibrium crystal structure and energy for FeNi in AFLOW crystal prototype A3B_cF16_225_ac_b v002	view	145253
Equilibrium crystal structure and energy for CrFe in AFLOW crystal prototype A3B_cP4_221_c_a v002	view	77007
Equilibrium crystal structure and energy for CrNi in AFLOW crystal prototype A3B_cP4_221_c_a v002	view	84274
Equilibrium crystal structure and energy for FeNi in AFLOW crystal prototype A3B_cP4_221_c_a v002	view	72608
Equilibrium crystal structure and energy for CrFe in AFLOW crystal prototype A3B_tI8_139_ad_b v002	view	57236
Equilibrium crystal structure and energy for FeNi in AFLOW crystal prototype A3B_tI8_139_ad_b v002	view	89302
Equilibrium crystal structure and energy for Cr in AFLOW crystal prototype A_cF4_225_a v002	view	85694
Equilibrium crystal structure and energy for Fe in AFLOW crystal prototype A_cF4_225_a v002	view	157106
Equilibrium crystal structure and energy for Ni in AFLOW crystal prototype A_cF4_225_a v002	view	74430
Equilibrium crystal structure and energy for Cr in AFLOW crystal prototype A_cI2_229_a v002	view	59970
Equilibrium crystal structure and energy for Fe in AFLOW crystal prototype A_cI2_229_a v002	view	47271
Equilibrium crystal structure and energy for Ni in AFLOW crystal prototype A_cI2_229_a v002	view	58694
Equilibrium crystal structure and energy for Cr in AFLOW crystal prototype A_cP8_223_ac v002	view	102138
Equilibrium crystal structure and energy for Cr in AFLOW crystal prototype A_hP2_194_c v002	view	57350
Equilibrium crystal structure and energy for Fe in AFLOW crystal prototype A_hP2_194_c v002	view	67952
Equilibrium crystal structure and energy for Ni in AFLOW crystal prototype A_hP2_194_c v002	view	75019
Equilibrium crystal structure and energy for Cr in AFLOW crystal prototype A_tP28_136_f2ij v002	view	241254
Equilibrium crystal structure and energy for Fe in AFLOW crystal prototype A_tP28_136_f2ij v002	view	129204
Equilibrium crystal structure and energy for CrFe in AFLOW crystal prototype AB2_cF24_227_a_d v002	view	242189
Equilibrium crystal structure and energy for CrNi in AFLOW crystal prototype AB2_cF24_227_a_d v002	view	338213
Equilibrium crystal structure and energy for FeNi in AFLOW crystal prototype AB2_cF24_227_a_d v002	view	253034
Equilibrium crystal structure and energy for CrFe in AFLOW crystal prototype AB3_cF16_225_a_bc v002	view	141499
Equilibrium crystal structure and energy for CrNi in AFLOW crystal prototype AB3_cF16_225_a_bc v002	view	73945
Equilibrium crystal structure and energy for FeNi in AFLOW crystal prototype AB3_cF16_225_a_bc v002	view	76072
Equilibrium crystal structure and energy for CrFe in AFLOW crystal prototype AB3_cP4_221_a_c v002	view	89891
Equilibrium crystal structure and energy for FeNi in AFLOW crystal prototype AB3_cP4_221_a_c v002	view	55535
Equilibrium crystal structure and energy for FeNi in AFLOW crystal prototype AB3_tI8_139_a_bd v002	view	47089
Equilibrium crystal structure and energy for FeNi in AFLOW crystal prototype AB_tP2_123_a_d v002	view	42957

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 bcc Fe v001	view	18100238
Relaxed energy as a function of tilt angle for a 110 symmetric tilt grain boundary in bcc Fe v001	view	28371074
Relaxed energy as a function of tilt angle for a 111 symmetric tilt grain boundary in bcc Fe v001	view	15013994
Relaxed energy as a function of tilt angle for a 112 symmetric tilt grain boundary in bcc Fe v001	view	93181677
Relaxed energy as a function of tilt angle for a 100 symmetric tilt grain boundary in fcc Fe v001	view	7706091
Relaxed energy as a function of tilt angle for a 100 symmetric tilt grain boundary in fcc Ni v001	view	11687418
Relaxed energy as a function of tilt angle for a 110 symmetric tilt grain boundary in fcc Fe v001	view	48310774
Relaxed energy as a function of tilt angle for a 110 symmetric tilt grain boundary in fcc Ni v001	view	33102642
Relaxed energy as a function of tilt angle for a 111 symmetric tilt grain boundary in fcc Fe v001	view	19786326
Relaxed energy as a function of tilt angle for a 111 symmetric tilt grain boundary in fcc Ni v001	view	11018855
Relaxed energy as a function of tilt angle for a 112 symmetric tilt grain boundary in fcc Fe v001	view	69368298
Relaxed energy as a function of tilt angle for a 112 symmetric tilt grain boundary in fcc Ni v001	view	72969892

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 Cr v007	view	8312
Equilibrium zero-temperature lattice constant for bcc Fe v007	view	15546
Equilibrium zero-temperature lattice constant for bcc Ni v007	view	11408
Equilibrium zero-temperature lattice constant for diamond Cr v007	view	12896
Equilibrium zero-temperature lattice constant for diamond Fe v007	view	12747
Equilibrium zero-temperature lattice constant for diamond Ni v007	view	11995
Equilibrium zero-temperature lattice constant for fcc Cr v007	view	11567
Equilibrium zero-temperature lattice constant for fcc Fe v007	view	11964
Equilibrium zero-temperature lattice constant for fcc Ni v007	view	11885
Equilibrium zero-temperature lattice constant for sc Cr v007	view	11815
Equilibrium zero-temperature lattice constant for sc Fe v007	view	11331
Equilibrium zero-temperature lattice constant for sc Ni v007	view	10511

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 Cr v005	view	151660
Equilibrium lattice constants for hcp Fe v005	view	160091
Equilibrium lattice constants for hcp Ni v005	view	167277

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	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 Cr at 293.15 K under a pressure of 0 MPa v002	view	433158
Linear thermal expansion coefficient of bcc Fe at 293.15 K under a pressure of 0 MPa v002	view	451508
Linear thermal expansion coefficient of fcc Ni at 293.15 K under a pressure of 0 MPa v002	view	772806

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 Ni v004		view	124640

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 Ni v002		view	15402244

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	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 Cr v004	view	167530
Broken-bond fit of high-symmetry surface energies in bcc Fe v004	view	160489
Broken-bond fit of high-symmetry surface energies in fcc Ni v004	view	115861

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 bcc Cr		view	509012
Monovacancy formation energy and relaxation volume for fcc Ni		view	369280

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	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 bcc Cr	view	3762376
Vacancy formation and migration energy for bcc Fe	view	3470618
Vacancy formation and migration energy for fcc Ni	view	1601025

Errors

ElasticConstantsCubic__TD_011862047401_006

Test	Error Categories	Link to Error page
Elastic constants for bcc Fe at zero temperature v006	other	view
Elastic constants for diamond Cr at zero temperature v001	other	view
Elastic constants for diamond Ni at zero temperature v001	other	view

ElasticConstantsHexagonal__TD_612503193866_004

Test	Error Categories	Link to Error page
Elastic constants for hcp Cr at zero temperature v004	other	view
Elastic constants for hcp Fe at zero temperature v004	other	view
Elastic constants for hcp Ni at zero temperature v004	other	view

EquilibriumCrystalStructure__TD_457028483760_000

Test	Error Categories	Link to Error page
Equilibrium crystal structure and energy for FeNi in AFLOW crystal prototype AB2_cF24_227_a_d v000	other	view

EquilibriumCrystalStructure__TD_457028483760_002

Test	Error Categories	Link to Error page
Equilibrium crystal structure and energy for Fe in AFLOW crystal prototype A_tP1_123_a v002	other	view

PhononDispersionCurve__TD_530195868545_004

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

SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004

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

VacancyFormationEnergyRelaxationVolume__TD_647413317626_001

Test	Error Categories	Link to Error page
Monovacancy formation energy and relaxation volume for bcc Fe	other	view

No Driver

Verification Check	Error Categories	Link to Error page
MemoryLeak__VC_561022993723_004	other	view

Files

CMakeLists.txt
FeNiCr_ArturV3.eam
LICENSE
kimprovenance.edn
kimspec.edn

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EAM_Dynamo__MD_120291908751_005.txz	Tar+XZ	Linux and OS X archive
EAM_Dynamo__MD_120291908751_005.zip	Zip	Windows archive

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EAM_Dynamo_BelandTammMu_2017_FeNiCr__MO_715003088863_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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