EAM_Dynamo_DeluigiPasianotValencia_2021_FeNiCrCoCu__MO_657255834688_000
Interatomic potential for Chromium (Cr), Cobalt (Co), Copper (Cu), Iron (Fe), Nickel (Ni).
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| Title
A single sentence description.
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EAM potential (LAMMPS cubic hermite tabulation) for FeNiCrCoCu developed by Deluigi et al. (2021) 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.
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High Entropy Alloys (HEA) attract attention as possible radiation resistant materials, a feature observed in some experiments that has been attributed to several unique properties of HEA, in particular to the disorder-induced reduced thermal conductivity and to the peculiar defect properties originating from the chemical complexity. To explore the origin of such behavior we study the early stages (less than 0.1 ns), of radiation damage response of a HEA using molecular dynamics simulations of collision cascades induced by primary knock-on atoms (PKA) with 10, 20 and 40 keV, at room temperature, on an idealized model equiatomic quinary fcc FeNiCrCoCu alloy, the corresponding "Average Atom" (AA) material, and on pure Ni. We include accurate corrections to describe short-range atomic interactions during the cascade. In all cases the average number of defects in the HEA is lower than for pure Ni, which has been previously used to help claiming that HEA is radiation resistant. However, simulated defect evolution during primary damage, including the number of surviving Frenkel Pairs, and the defect cluster size distributions are nearly the same in all cases, within our statistical uncertainty. The number of surviving FP in the alloy is predicted fairly well by analytical models of defect production in pure materials. All of this indicates that the origin of radiation resistance in HEAs as observed in experiments may not be related to a reduction in primary damage due to chemical disorder, but is probably caused by longer-time defect evolution. Notes: This is a modified version of 2018--Farkas-D-Caro-A--Fe-Ni-Cr-Co-Cu that adds the ZBL correction at shorter interatomic distances making it suitable for radiation studies. |
| Species
The supported atomic species.
| Co, Cr, Cu, Fe, Ni |
| Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
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None |
| Content Origin | https://www.ctcms.nist.gov/potentials/entry/2021--Deluigi-O-R-Pasianot-R-C-Valencia-F-J-et-al--Fe-Ni-Cr-Co-Cu/ |
| Contributor |
D. R. Tramontina |
| Maintainer |
D. R. Tramontina |
| Developer |
O.R. Deluigi Roberto C Pasianot Felipe J. Valencia A. Caro Diana Farkas Eduardo Bringa |
| Published on KIM | 2021 |
| How to Cite |
This Model originally published in [1] is archived in OpenKIM [2-5]. [1] Deluigi OR, Pasianot RC, Valencia FJ, Caro A, Farkas D, Bringa EM. Simulations of primary damage in a High Entropy Alloy: Probing enhanced radiation resistance. Acta Materialia. 2021;213:116951. doi:10.1016/j.actamat.2021.116951 — (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] Deluigi OR, Pasianot RC, Valencia FJ, Caro A, Farkas D, Bringa E. EAM potential (LAMMPS cubic hermite tabulation) for FeNiCrCoCu developed by Deluigi et al. (2021) v000. OpenKIM; 2021. doi:10.25950/23f4f7cf [3] Foiles SM, Baskes MI, Daw MS, Plimpton SJ. EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005. OpenKIM; 2018. doi:10.25950/68defa36 [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. 
77 Citations (63 used)
Help us to determine which of the papers that cite this potential actually used it to perform calculations. If you know, click the .
USED (high confidence) 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 USED (low confidence) L. Xie et al., “Temperature gradient enhances the solidification process and properties of a CoCrFeNi high-entropy alloy: Atomic insights from molecular dynamics simulations,” Computational Materials Science. 2024. link Times cited: 0 USED (low confidence) L. Liu, Y. Zhang, Z. Zhang, J. Li, W. Jiang, and L. Sun, “Nanoprecipitate and stacking fault-induced high strength and ductility in a multiscale heterostructured high-entropy alloy,” International Journal of Plasticity. 2023. link Times cited: 0 USED (low confidence) S. Qin and L. Zhu, “Surface and subsurface damage of laser assisted grinding CrCoNi medium-entropy alloy at atomic/nano scale,” Tribology International. 2023. link Times cited: 0 USED (low confidence) D.-K. Nguyen, T.-H. Fang, Y.-R. Cai, and C.-C. Huang, “Machining mechanism of polycrystalline nickel-based alloy under ultrasonic elliptical vibration-assisted cutting,” Modelling and Simulation in Materials Science and Engineering. 2023. link Times cited: 0 Abstract: This work investigates the machining mechanism and deformati… read more USED (low confidence) Z. Zhu et al., “Nano-cutting deformation characteristics and atomic-scale behavior of two-phase γ/γ′ nickel-based single crystal superalloy,” Intermetallics. 2023. link Times cited: 1 USED (low confidence) J. Chen, J. Nokelainen, B. Barbiellini, and H. K. Yeddu, “Nanoscale phenomena during wetting of copper on nickel-based superalloy: A molecular dynamics study,” Computational Materials Science. 2023. link Times cited: 0 USED (low confidence) Q. Guo, J. Tian, X. Xu, H. Hou, P. K. Liaw, and Y. Zhao, “Spinodal decomposition and radiation damage of a FeCuMnNi High-Entropy Alloy,” Nuclear Materials and Energy. 2023. link Times cited: 0 USED (low confidence) W. Chen et al., “Effect of pores on microscopic wear properties and deformation behavior of Ni-Cr alloy coating,” Journal of Molecular Modeling. 2023. link Times cited: 0 USED (low confidence) V.-T. Pham et al., “Effects of microstructure and vibration parameters on mechanical properties of nanoimprinted FeNiCrCoCu high-entropy alloys,” Physica B: Condensed Matter. 2023. link Times cited: 1 USED (low confidence) H.-G. Nguyen and T.-H. Fang, “Plastic deformation in nanoindentation of Alx(CuCrFeNi)1-x high entropy alloy,” Journal of Alloys and Compounds. 2023. link Times cited: 0 USED (low confidence) Y. Wu, J. Tan, X. Li, Z. Qiu, and R. Zhang, “Molecular dynamics study on friction of high-entropy alloy FeNiCrCoCu,” Materials Today Communications. 2023. link Times cited: 0 USED (low confidence) Y. Li and W. Qiang, “Dynamic heterogeneity of atomic transport in a body-centered cubic WTaVCr non-equiatomic high-entropy alloy,” Journal of Nuclear Materials. 2023. link Times cited: 0 USED (low confidence) D. Tramontina et al., “Probing radiation resistance in simulated metallic core–shell nanoparticles,” Computational Materials Science. 2023. link Times cited: 0 USED (low confidence) S. Wang, X. Cai, Z. Wang, J. Ju, J. Zhou, and F. Xue, “The inhibition mechanism of liquid metal embrittlement cracks in the Fe–Cu system by Al: atomistic simulations and calculations,” Journal of Materials Science. 2023. link Times cited: 0 USED (low confidence) Y.-F. Wu, W. Yu, and S. Shen, “Developing an analytical bond-order potential for Hf/Nb/Ta/Zr/C system using machine learning global optimization,” Ceramics International. 2023. link Times cited: 0 USED (low confidence) R. Li, L. Guo, Y. Liu, Q.-H. Xu, and Q. Peng, “Irradiation Resistance of CoCrCuFeNi High Entropy Alloy under Successive Bombardment,” Acta Metallurgica Sinica (English Letters). 2023. link Times cited: 0 USED (low confidence) B. Zhu, D. Zhao, Y.-hong Niu, Z. Zhang, and H. Zhao, “Atomic study on the deformation behavior of nanotwinned CoCrCuFeNi high entropy alloy during nanoscratching,” Journal of Materials Research and Technology. 2023. link Times cited: 1 USED (low confidence) H. Xie, Z. Ma, W. Zhang, H. Zhao, and L. Ren, “Graphene enables equiatomic FeNiCrCoCu high-entropy alloy with improved TWIP and TRIP effects under shock compression,” Journal of Materials Science & Technology. 2023. link Times cited: 1 USED (low confidence) I. A. Alhafez, O. Deluigi, D. Tramontina, C. Ruestes, E. Bringa, and H. Urbassek, “Simulated nanoindentation into single-phase fcc Fe\documentclass[12pt]minimal \usepackageamsmath \usepackagewasysym \usepackageamsfonts \usepackageamssymb \usepackageamsbsy \usepackagemathrsfs \usepackageupgreek \setlength\oddsidemargin-69pt \begindocument$_x$\enddocument,” Scientific Reports. 2023. link Times cited: 1 USED (low confidence) Y. Shu et al., “Ab initio study of effects of Al on the defect behaviors of AlxCoCrFeNi high entropy alloys,” Journal of Applied Physics. 2023. link Times cited: 0 Abstract: The influence of Al on the defect behaviors of AlxCoCrFeNi h… read more USED (low confidence) H. Yang, S. Shen, R. Xu, M. Zhou, J. D. Yan, and Z. Wang, “Molecular dynamics simulation of cathode crater formation in the cathode spot of vacuum arcs,” Journal of Physics D: Applied Physics. 2023. link Times cited: 1 Abstract: A three-dimensional model based on molecular dynamics has be… read more USED (low confidence) R. Li, Y. Li, Y. Liu, and Q. Peng, “The effect of grain boundary on irradiation resistance of CoCrCuFeNi high entropy alloy,” Computational Materials Science. 2023. link Times cited: 3 USED (low confidence) O. Deluigi et al., “Plastic behavior of a nanoporous high-entropy alloy under compression,” Computational Materials Science. 2023. link Times cited: 0 USED (low confidence) Z. Zhang and C. Deng, “Solid solution softening in single crystalline metal nanowires studied by atomistic simulations,” Physical Review Materials. 2023. link Times cited: 0 USED (low confidence) Z. Pan et al., “Novel Mo-modified medium entropy alloys achieving enhanced corrosion resistance in acidic solution,” Corrosion Science. 2023. link Times cited: 8 USED (low confidence) A. Olejarz et al., “Microstructure and mechanical properties of mechanically-alloyed CoCrFeNi high-entropy alloys using low ball-to-powder ratio.” 2023. link Times cited: 5 USED (low confidence) Z. Zhang et al., “Effect of local chemical order on the irradiation-induced defect evolution in CrCoNi medium-entropy alloy,” Proceedings of the National Academy of Sciences of the United States of America. 2023. link Times cited: 6 Abstract: Significance High-entropy alloys have emerged as promising s… read more USED (low confidence) Y. Xiong, J. Zhang, S. Ma, S. Huang, B. Xu, and S. Zhao, “Multiscale modeling of irradiation-induced defect evolution in BCC multi principal element alloys,” Journal of Alloys and Compounds. 2023. link Times cited: 1 USED (low confidence) Z. Zhu et al., “Atomic-scale study of the nano-cutting deformation mechanism of nickel-based single crystal superalloy containing Cr, Co, and γ/γ´,” Applied Physics A. 2023. link Times cited: 0 USED (low confidence) T. Shi et al., “Spatial inhomogeneity of point defect properties in refractory multi-principal element alloy with short-range order: A first-principles study,” Journal of Applied Physics. 2023. link Times cited: 3 Abstract: Short-range order can be developed in multi-principal elemen… read more USED (low confidence) Y. Chen et al., “Irradiation hardening behavior of high entropy alloys using random field theory informed discrete dislocation dynamics simulation,” International Journal of Plasticity. 2023. link Times cited: 4 USED (low confidence) R. Wang et al., “Molecular dynamics simulation of effects of Al on the evolution of displacement cascades in Al CoCrFeNi high entropy alloys,” Journal of Nuclear Materials. 2023. link Times cited: 1 USED (low confidence) A. Zhou et al., “Investigation of nano-tribological behaviors and deformation mechanisms of Cu-Ni alloy by molecular dynamics simulation,” Tribology International. 2023. link Times cited: 7 USED (low confidence) Y. Xiong, J. Zhang, S. Ma, B. Xu, and S. Zhao, “Revealing the governing factors for long-term radiation damage evolution in multi-principal elemental alloys through atomistically-informed cluster dynamics,” Materials & Design. 2022. link Times cited: 1 USED (low confidence) X. Chen, G. Qin, X.-feng Gao, R. Chen, Q. Song, and H. Cui, “Strengthening CoCrFeNi High Entropy Alloy by In-Situ Phases of Laves and ZrC,” Metals and Materials International. 2022. link Times cited: 1 USED (low confidence) O. Deluigi, F. Valencia, N. Amigo, F. Aquistapace, R. González, and E. Bringa, “Atomistic simulations of tensile deformation of a nanoporous high-entropy alloy,” Journal of Materials Science. 2022. link Times cited: 4 USED (low confidence) C. Cheng, S. Ma, and S. Wang, “The Role of Phonon Anharmonicity on the Structural Stability and Phonon Heat Transport of Crfeconicux High-Entropy Alloys at Finite Temperatures,” SSRN Electronic Journal. 2022. link Times cited: 0 USED (low confidence) D.-Q. Doan, A.-S. Tran, and N.-C. Vu, “Grain and twin boundaries dependent mechanical behavior of FeCoCrNiCu high-entropy alloy,” Materials Today Communications. 2022. link Times cited: 4 USED (low confidence) A. Olejarz et al., “Microstructure and Mechanical Properties of Mechanically-Alloyed Cocrfeni High-Entropy Alloys Using Low Ball-to-Power Ratio,” SSRN Electronic Journal. 2022. link Times cited: 1 USED (low confidence) T. Gao et al., “Molecular dynamics simulations of tensile response for FeNiCrCoCu high-entropy alloy with voids,” International Journal of Mechanical Sciences. 2022. link Times cited: 22 USED (low confidence) Q. Shen, J. Xue, Z. Zheng, X. Yu, and N. Ou, “Effect of heat treatment on microstructure and mechanical properties of Al1.2CoCrFeNi2.1 high-entropy alloy fabricated by powder plasma arc additive manufacturing,” Materials Science and Engineering: A. 2022. link Times cited: 5 USED (low confidence) H. Xie, Z. Ma, W. Zhang, H. Zhao, and L. Ren, “Phase transition in shock compressed high-entropy alloy FeNiCrCoCu,” International Journal of Mechanical Sciences. 2022. link Times cited: 15 USED (low confidence) Z. Su and Y. Zhang, “Microstructure Effects on Mechanical Properties of FeNiCrCoCu Nanoporous High-Entropy Alloy with Bicontinuous Characteristics,” Journal of Materials Engineering and Performance. 2022. link Times cited: 2 USED (low confidence) D.-Q. Doan, “Effects of crystal orientation and twin boundary distance on mechanical properties of FeNiCrCoCu high-entropy alloy under nanoindentation,” Materials Chemistry and Physics. 2022. link Times cited: 9 USED (low confidence) H. Xie, Z. Ma, W. Zhang, H. Zhao, and L. Ren, “Probing the atomic-scale origins of anti-friction and wear-resisting in graphene-coated high-entropy alloys,” Materials & Design. 2022. link Times cited: 7 USED (low confidence) D.-Q. Doan and T. Fang, “Effect of vibration parameters on the material removal characteristics of high-entropy alloy in scratching,” International Journal of Mechanical Sciences. 2022. link Times cited: 8 USED (low confidence) H. Xie, Z. Ma, W. Zhang, H. Zhao, and L. Ren, “Strengthening effect of high-entropy alloys endowed by monolayer graphene,” Materials Today Physics. 2022. link Times cited: 7 USED (low confidence) Q. Shen, J. Xue, X. Yu, Z. Zheng, and N. Ou, “Powder plasma arc additive manufacturing of CoCrFeNiWx high-entropy alloys: Microstructure evolution and mechanical properties,” Journal of Alloys and Compounds. 2022. link Times cited: 6 USED (low confidence) L. Liu et al., “Local chemical ordering and its impact on radiation damage behavior of multi-principal element alloys,” Journal of Materials Science & Technology. 2022. link Times cited: 6 USED (low confidence) Q. Shen, J. Xue, X. Yu, Z. Zheng, and N. Ou, “Triple wire plasma arc clad Cr-Fe-Ni-Tix high-entropy alloy coatings,” Surface and Coatings Technology. 2022. link Times cited: 8 USED (low confidence) H.-Y. Xie, Z. Ma, H. Zhao, and L. Ren, “Atomic perspective of contact protection in graphene-coated high-entropy films,” Tribology International. 2022. link Times cited: 10 USED (low confidence) X. Li, Y. Shi, T.-Y. Chen, S. Wang, and K. Fan, “Study on Sintering Mechanism and Mechanical Properties of Fe–Ni Elastocaloric Refrigeration Alloy through Molecular Dynamics Simulation,” Materials Today Communications. 2022. link Times cited: 4 USED (low confidence) C. Feng et al., “Hierarchical Eutectic Structure and Superior Mechanical Property in Low Cobalt Content AlCo0.2CrFeNi2.1 Alloy by Laser Metal Deposition,” Journal of Alloys and Compounds. 2022. link Times cited: 6 USED (low confidence) X. Yan, J. Xu, Z. Cui, B. Han, and C. Zhang, “Glass phase microstructure and mechanical behaviors of laser-remelted Ni30Cr25Al15Co15Mo5Ti5Y5 coating reinforced by α/γ-Al2O3 phase,” Surface and Coatings Technology. 2022. link Times cited: 1 USED (low confidence) T. Shi et al., “Distinct point defect behaviours in body-centered cubic medium-entropy alloy NbZrTi induced by severe lattice distortion,” Acta Materialia. 2022. link Times cited: 34 USED (low confidence) J. Li, X. Yang, P. Wang, and Q. An, “Dynamic interactions between low-angle grain boundary and stacking fault tetrahedron in Ni-Fe solid solution alloys,” Journal of Alloys and Compounds. 2022. link Times cited: 7 USED (low confidence) Y. Zhu et al., “Microstructural damage evolution of (WTiVNbTa)C5 high-entropy carbide ceramics induced by self-ions irradiation,” Journal of the European Ceramic Society. 2022. link Times cited: 14 USED (low confidence) Y. Liu, R. Li, and Q. Peng, “The preexisting edge dislocations as recombination center of point defects enhancing irradiation tolerance in CoCrCuFeNi high entropy alloy,” Materialia. 2021. link Times cited: 7 USED (low confidence) S. Zhao, Y. Xiong, S.-hui Ma, J. Zhang, B. Xu, and J. Kai, “Defect accumulation and evolution in refractory multi-principal element alloys,” Acta Materialia. 2021. link Times cited: 30 USED (low confidence) Z. Zhu et al., “Study on Nanoscale Friction and Wear Mechanism of Nickel-based Single Crystal Superalloy by Molecular Dynamics Simulations,” Tribology International. 2021. link Times cited: 25 USED (low confidence) Y. Xia et al., “Fatigue tolerance of nanostructured Cu/interlayer bilayers: Tuned by heterogeneous interface,” Scripta Materialia. 2023. link Times cited: 1 USED (low confidence) Y.-zi Yu and Y. Yu, “Simulations of Irradiation Resistance and Mechanical Properties Under Irradiation of High-Entropy Alloy Nicocrfe,” SSRN Electronic Journal. 2022. link Times cited: 8 NOT USED (low confidence) Z. Wang and S. Zhang, “Research and Application Progress of High-Entropy Alloys,” Coatings. 2023. link Times cited: 0 Abstract: With the continuous improvement of global technological leve… read more NOT USED (low confidence) P. Shi et al., “Bioinspired, heredity-derived hierarchical bulk multifunctional copper alloys,” Materials Today. 2023. link Times cited: 0 NOT USED (low confidence) A. Anand, S.-J. Liu, and C. V. Singh, “Recent advances in computational design of structural multi-principal element alloys,” iScience. 2023. link Times cited: 1 NOT USED (low confidence) L. Zhang et al., “Thermal modification of brittle CoFeNi2(Ti3Si5)0.16 eutectic high-entropy alloy by annealing treatment,” Science China Technological Sciences. 2023. link Times cited: 0 NOT USED (low confidence) H. Zhao et al., “The fabrication and growth mechanism of AlCrFeCoNiCu0.5 HEA thin films by substrate-biased cathodic arc deposition,” Scientific Reports. 2023. link Times cited: 7 NOT USED (low confidence) Z. Cheng et al., “Irradiation effects in high-entropy alloys and their applications,” Journal of Alloys and Compounds. 2022. link Times cited: 26 NOT USED (low confidence) L. Malerba et al., “Materials for Sustainable Nuclear Energy: A European Strategic Research and Innovation Agenda for All Reactor Generations,” Energies. 2022. link Times cited: 11 Abstract: Nuclear energy is presently the single major low-carbon elec… read more NOT USED (high confidence) L. Zhang et al., “Enhanced strength-ductility synergy in a brittle CoCrNi2(V3B2Si)0.2 eutectic high-entropy alloy by spheroidized M3B2 and recrystallized FCC,” Science China Materials. 2023. link Times cited: 1 NOT USED (high confidence) O. El-Atwani et al., “Comparison of Dislocation Loop Formation Resistance in Nanocrystalline and Coarse-Grained Refractory High Entropy Alloys,” High Entropy Alloys & Materials. 2023. link Times cited: 0 NOT USED (high confidence) I. Jamil, A. M. Mustaquim, M. Islam, and M. Hasan, “Molecular dynamics perspective of the effects of laser thermal configurations on the dislocation and mechanical characteristics of FeNiCrCoCu HEA through powder bed fusion process,” Materials Today Communications. 2022. link Times cited: 2 NOT USED (high confidence) F. Aquistapace et al., “Atomistic Simulations of Ductile Failure in a b.c.c. High-Entropy Alloy,” High Entropy Alloys & Materials. 2022. link Times cited: 5 NOT USED (high confidence) I. Jamil, A. M. Mustaquim, M. Islam, and M. Hasan, “Understanding Mechanical Characteristics of FeNiCrCoCu HEA in Nanoscale Laser Powder Bed Fusion via Molecular Dynamics.” 2022. link Times cited: 1 NOT USED (high confidence) O. K. Orhan, M. A. Hendy, and M. Ponga, “Electronic effects on the radiation damage in high-entropy alloys,” Acta Materialia. 2022. link Times cited: 6 NOT USED (high confidence) C. Ruestes and D. Farkas, “Deformation response of high entropy alloy nanowires,” Journal of Materials Science. 2021. link Times cited: 12 |
| Funding | Not available |
| Short KIM ID
The unique KIM identifier code.
| MO_657255834688_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_DeluigiPasianotValencia_2021_FeNiCrCoCu__MO_657255834688_000 |
| DOI |
10.25950/23f4f7cf https://doi.org/10.25950/23f4f7cf https://commons.datacite.org/doi.org/10.25950/23f4f7cf |
| 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 |
(Click here to learn more about Verification Checks)
| Grade | Name | Category | Brief Description | Full Results | Aux File(s) |
|---|---|---|---|---|---|
| P | vc-species-supported-as-stated | mandatory | The model supports all species it claims to support; see full description. |
Results | Files |
| P | vc-periodicity-support | mandatory | Periodic boundary conditions are handled correctly; see full description. |
Results | Files |
| P | vc-permutation-symmetry | mandatory | Total energy and forces are unchanged when swapping atoms of the same species; see full description. |
Results | Files |
| B | vc-forces-numerical-derivative | consistency | Forces computed by the model agree with numerical derivatives of the energy; see full description. |
Results | Files |
| F | vc-dimer-continuity-c1 | informational | The energy versus separation relation of a pair of atoms is C1 continuous (i.e. the function and its first derivative are continuous); see full description. |
Results | Files |
| P | vc-objectivity | informational | Total energy is unchanged and forces transform correctly under rigid-body translation and rotation; see full description. |
Results | Files |
| P | vc-inversion-symmetry | informational | Total energy is unchanged and forces change sign when inverting a configuration through the origin; see full description. |
Results | Files |
| N/A | vc-memory-leak | informational | The model code does not have memory leaks (i.e. it releases all allocated memory at the end); see full description. |
Results | Files |
| P | 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 | 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 |
BCC Lattice Constant
This bar chart plot shows the mono-atomic body-centered cubic (bcc) lattice constant predicted by the current model (shown in the unique color) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.
Species: Ni
Species: Cu
Species: Co
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: Cu
Species: Cr
Species: Ni
Species: Co
Species: Fe
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: Co
Species: Ni
Species: Cr
Species: Fe
Species: Cu
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: Cu
Species: Fe
Species: Co
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: Fe
Species: Cu
Species: Ni
Species: Co
Species: Cr
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: Cu
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
Species: Cu
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: Cu
Species: Cr
Species: Co
Species: Fe
Species: Ni
Cubic Crystal Basic Properties Table
Species: CoSpecies: Cr
Species: Cu
Species: Fe
Species: Ni
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.
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.
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.
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 CrFe in AFLOW crystal prototype A2B_cF24_227_c_b at zero temperature and pressure v000 | view | 121398 | |
| Elastic constants for CrNi in AFLOW crystal prototype A2B_cF24_227_c_b at zero temperature and pressure v000 | view | 117388 | |
| Elastic constants for FeNi in AFLOW crystal prototype A2B_cF24_227_c_b at zero temperature and pressure v000 | view | 88527 |
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.
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.
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.
Creators:
Contributor: ilia
Publication Year: 2023
DOI: https://doi.org/10.25950/e8a7ed84
Computes the equilibrium crystal structure and energy for an arbitrary crystal at zero temperature and applied stress by performing symmetry-constrained relaxation. The crystal structure is specified using the AFLOW prototype designation. Multiple sets of free parameters corresponding to the crystal prototype may be specified as initial guesses for structure optimization. No guarantee is made regarding the stability of computed equilibria, nor that any are the ground state.
| Test | Test Results | Link to Test Results page | Benchmark time
Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.
Measured in Millions of Whetstone Instructions (MWI) |
|---|---|---|---|
| Equilibrium crystal structure and energy for Cu in AFLOW crystal prototype A_cF4_225_a v001 | view | 62062 | |
| Equilibrium crystal structure and energy for Cu in AFLOW crystal prototype A_cI2_229_a v001 | view | 67363 |
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.
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.
Relaxed energy as a function of tilt angle for a symmetric tilt grain boundary within a cubic crystal v002
Creators: Brandon Runnels
Contributor: brunnels
Publication Year: 2019
DOI: https://doi.org/10.25950/4723cee7
Computes grain boundary energy for a range of tilt angles given a crystal structure, tilt axis, and material.
Creators: Brandon Runnels
Contributor: brunnels
Publication Year: 2019
DOI: https://doi.org/10.25950/4723cee7
Computes grain boundary energy for a range of tilt angles given a crystal structure, tilt axis, and material.
| 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) |
|---|---|---|---|
| Relaxed energy as a function of tilt angle for a 110 symmetric tilt grain boundary in bcc Fe v000 | view | 38330189 | |
| Relaxed energy as a function of tilt angle for a 112 symmetric tilt grain boundary in bcc Fe v000 | view | 106093965 | |
| Relaxed energy as a function of tilt angle for a 110 symmetric tilt grain boundary in fcc Fe v000 | view | 30978101 |
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.
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.
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.
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.
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.
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 | 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 Co v005 | view | 147746 | |
| Equilibrium lattice constants for hcp Cr v005 | view | 149876 | |
| Equilibrium lattice constants for hcp Cu v005 | view | 172793 | |
| Equilibrium lattice constants for hcp Fe v005 | view | 167252 | |
| Equilibrium lattice constants for hcp Ni v005 | view | 162538 |
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.
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 Cu at 293.15 K under a pressure of 0 MPa v001 | view | 17169980 |
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.
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 Cr at 293.15 K under a pressure of 0 MPa v002 | view | 381208 | |
| Linear thermal expansion coefficient of bcc Fe at 293.15 K under a pressure of 0 MPa v002 | view | 590142 | |
| Linear thermal expansion coefficient of fcc Ni at 293.15 K under a pressure of 0 MPa v002 | view | 709859 |
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.
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 Cu v004 | view | 124566 | |
| Phonon dispersion relations for fcc Ni v004 | view | 121106 |
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.
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 Cu v002 | view | 12176918 | |
| Stacking and twinning fault energies for fcc Ni v002 | view | 12386251 |
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]
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 Cr v004 | view | 252330 | |
| Broken-bond fit of high-symmetry surface energies in bcc Fe v004 | view | 224974 | |
| Broken-bond fit of high-symmetry surface energies in fcc Cu v004 | view | 146584 | |
| Broken-bond fit of high-symmetry surface energies in fcc Ni v004 | view | 151766 |
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.
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 | 464766 | |
| Monovacancy formation energy and relaxation volume for bcc Fe | view | 1497735 | |
| Monovacancy formation energy and relaxation volume for fcc Cu | view | 387170 | |
| Monovacancy formation energy and relaxation volume for fcc Ni | view | 339243 | |
| Monovacancy formation energy and relaxation volume for hcp Co | view | 434508 |
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.
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 bcc Cr | view | 4629183 | |
| Vacancy formation and migration energy for bcc Fe | view | 4486654 | |
| Vacancy formation and migration energy for fcc Cu | view | 1559650 | |
| Vacancy formation and migration energy for fcc Ni | view | 1655946 | |
| Vacancy formation and migration energy for hcp Co | view | 3969838 |
ElasticConstantsCubic__TD_011862047401_006
ElasticConstantsHexagonal__TD_612503193866_004
EquilibriumCrystalStructure__TD_457028483760_000
EquilibriumCrystalStructure__TD_457028483760_002
GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle__TD_410381120771_003
PhononDispersionCurve__TD_530195868545_004
No Driver
| Test | Error Categories | Link to Error page |
|---|---|---|
| Elastic constants for diamond Co at zero temperature v001 | other | view |
| Elastic constants for diamond Cr at zero temperature v001 | other | view |
| Elastic constants for diamond Cu at zero temperature v001 | other | view |
| Elastic constants for diamond Fe 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 Co at zero temperature v004 | other | view |
| Elastic constants for hcp Cr at zero temperature v004 | other | view |
| Elastic constants for hcp Cu 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
EquilibriumCrystalStructure__TD_457028483760_002
GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle__TD_410381120771_003
PhononDispersionCurve__TD_530195868545_004
| Test | Error Categories | Link to Error page |
|---|---|---|
| Phonon dispersion relations for fcc Cu v004 | other | view |
| Phonon dispersion relations for fcc Ni v004 | other | view |
No Driver
| Verification Check | Error Categories | Link to Error page |
|---|---|---|
| DimerContinuityC1__VC_303890932454_005 | other | view |
| MemoryLeak__VC_561022993723_004 | other | view |
| PeriodicitySupport__VC_895061507745_004 | other | view |
| EAM_Dynamo_DeluigiPasianotValencia_2021_FeNiCrCoCu__MO_657255834688_000.txz | Tar+XZ | Linux and OS X archive |
| EAM_Dynamo_DeluigiPasianotValencia_2021_FeNiCrCoCu__MO_657255834688_000.zip | Zip | Windows archive |
This Model requires a Model Driver. Archives for the Model Driver EAM_Dynamo__MD_120291908751_005 appear below.
| EAM_Dynamo__MD_120291908751_005.txz | Tar+XZ | Linux and OS X archive |
| EAM_Dynamo__MD_120291908751_005.zip | Zip | Windows archive |