LAMMPS hybrid overlay EAM and ZBL potential for the Ni-Co system developed by Beland et al. (2016) v001

Laurent K. Béland; Chenyang Lu; Yuri N. Osetskiy

doi:10.25950/4676f4ff

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Sim_LAMMPS_HybridOverlay_BelandLuOsetskiy_2016_CoNi__SM_445377835613_001

Interatomic potential for Cobalt (Co), Nickel (Ni).
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Title A single sentence description.	LAMMPS hybrid overlay EAM and ZBL potential for the Ni-Co system developed by Beland et al. (2016) v001
Description	This is an EAM potential overlaid with a ZBL potential. The EAM potential combines previous Ni and Co potentials and the cross-term is fitted to reproduce the heat of mixing of Ni(x)-Co(1-x).
Species The supported atomic species.	Co, 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/2016--Beland-L-K-Lu-C-Osetskiy-Y-N-et-al--Ni-Co/

Contributor	I Nikiforov
Maintainer	I Nikiforov
Developer	Laurent K. Béland Chenyang Lu Yuri N. Osetskiy
Published on KIM	2023
How to Cite	This Simulator Model originally published in [1] is archived in OpenKIM [2-4]. [1] Béland LK, Lu C, Osetskiy YN, Samolyuk GD, Caro A, Wang L, et al. Features of primary damage by high energy displacement cascades in concentrated Ni-based alloys. Journal of Applied Physics [Internet]. 2016Feb;119(8). Available from: https://www.osti.gov/biblio/1239766 doi:10.1063/1.4942533 — (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] Béland LK, Lu C, Osetskiy YN. LAMMPS hybrid overlay EAM and ZBL potential for the Ni-Co system developed by Beland et al. (2016) v001. OpenKIM; 2023. doi:10.25950/4676f4ff [3] Tadmor EB, Elliott RS, Sethna JP, Miller RE, Becker CA. The potential of atomistic simulations and the Knowledgebase of Interatomic Models. JOM. 2011;63(7):17. doi:10.1007/s11837-011-0102-6 [4] Elliott RS, Tadmor EB. Knowledgebase of Interatomic Models (KIM) Application Programming Interface (API). OpenKIM; 2011. doi:10.25950/ff8f563a Click here to download the above citation in BibTeX format.
Citations This panel presents information regarding the papers that have cited the interatomic potential (IP) whose page you are on. The OpenKIM machine learning based Deep Citation framework is used to determine whether the citing article actually used the IP in computations (denoted by "USED") or only provides it as a background citation (denoted by "NOT USED"). For more details on Deep Citation and how to work with this panel, click the documentation link at the top of the panel. The word cloud to the right is generated from the abstracts of IP principle source(s) (given below in "How to Cite") and the citing articles that were determined to have used the IP in order to provide users with a quick sense of the types of physical phenomena to which this IP is applied. The bar chart shows the number of articles that cited the IP per year. Each bar is divided into green (articles that USED the IP) and blue (articles that did NOT USE the IP). Users are encouraged to correct Deep Citation errors in determination by clicking the speech icon next to a citing article and providing updated information. This will be integrated into the next Deep Citation learning cycle, which occurs on a regular basis. OpenKIM acknowledges the support of the Allen Institute for AI through the Semantic Scholar project for providing citation information and full text of articles when available, which are used to train the Deep Citation ML algorithm.	This panel provides information on past usage of this interatomic potential (IP) powered by the OpenKIM Deep Citation framework. The word cloud indicates typical applications of the potential. The bar chart shows citations per year of this IP (bars are divided into articles that used the IP (green) and those that did not (blue)). The complete list of articles that cited this IP is provided below along with the Deep Citation determination on usage. See the Deep Citation documentation for more information. 50 Citations (37 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. Jagatramka, J. Ahmed, and M. Daly, “The evolution of deformation twinning microstructures in random face-centered cubic solid solutions,” Journal of Applied Physics. 2023. link Times cited: 0 Abstract: The varied atomic arrangements in face-centered cubic (FCC) … read more Abstract: The varied atomic arrangements in face-centered cubic (FCC) solid solutions introduce atomic-scale fluctuations to their energy landscapes that influence the operation of dislocation-mediated deformation mechanisms. These effects are particularly pronounced in concentrated systems, which are of considerable interest to the community. Here, we examine the effect of local fluctuations in planar fault energies on the evolution of deformation twinning microstructures in randomly arranged FCC solid solutions. Our approach leverages the kinetic Monte Carlo (kMC) method to provide kinetically weighted predictions for competition between two processes: deformation twin nucleation and deformation twin thickening. The kinetic barriers underpinning each process are drawn from the statistics of planar fault energies, which are locally sampled using molecular statics methods. kMC results show an increase in the fault number densities of solid solutions relative to a homogenized reference, which is found to be driven by the fluctuations in planar fault energies. Based on kMC relations, an effective barrier model is derived to predict the competition between deformation twinning nucleation and thickening processes under a fluctuating planar fault energy landscape. A key result from this model is a measurement of the length-scale over which the influence of local fluctuations in planar fault energies diminish and nucleation/thickening-dominated behaviors converge to bulk predictions. More broadly, the tools developed in this study enable examination of the influence of chemistry and length-scale on the evolution of deformation twinning mechanisms in FCC solid solutions. read less M. Wagih, P. M. Larsen, and C. Schuh, “Learning grain boundary segregation energy spectra in polycrystals,” Nature Communications. 2020. link Times cited: 62 A. A. Deshmukh and S. Pal, “Dynamic probing of structural evolution for Co50Ni50 metallic glass during pressurized cooling using atomistic simulation,” Journal of Molecular Modeling. 2020. link Times cited: 1 G. Arora, K. Rawat, and D. Aidhy, “Effect of atomic order/disorder on Cr segregation in Ni-Fe alloys,” Journal of Applied Physics. 2018. link Times cited: 4 Abstract: Recent irradiation experiments on concentrated random solid … read more Abstract: Recent irradiation experiments on concentrated random solid solution alloys (CSAs) show that some CSAs can undergo disorder-to-order transition, i.e., the atoms that are initially randomly distributed on a face centered cubic crystal lattice undergo ordering (e.g., L10 or L12) due to irradiation. In this work, we elucidate that the atomic structure could affect the segregation properties of grain boundaries. While working on Ni and Ni-Fe alloys, from static atomistic simulations on 138 grain boundaries, we show that despite identical alloy composition, Cr segregation is higher in the disordered structures compared to ordered structures in both Ni0.50Fe0.50 and Ni0.75Fe0.25 systems. We also show that grain boundary (GB) energy could act as a descriptor for impurity segregation. We illustrate that there is a direct correlation between Cr segregation and grain boundary energy, i.e., segregation increases with the increase in the GB energy. Such correlation is observed in pure Ni and in the Ni-Fe alloys studied in this work.Recent irradiation experiments on concentrated random solid solution alloys (CSAs) show that some CSAs can undergo disorder-to-order transition, i.e., the atoms that are initially randomly distributed on a face centered cubic crystal lattice undergo ordering (e.g., L10 or L12) due to irradiation. In this work, we elucidate that the atomic structure could affect the segregation properties of grain boundaries. While working on Ni and Ni-Fe alloys, from static atomistic simulations on 138 grain boundaries, we show that despite identical alloy composition, Cr segregation is higher in the disordered structures compared to ordered structures in both Ni0.50Fe0.50 and Ni0.75Fe0.25 systems. We also show that grain boundary (GB) energy could act as a descriptor for impurity segregation. We illustrate that there is a direct correlation between Cr segregation and grain boundary energy, i.e., segregation increases with the increase in the GB energy. Such correlation is observed in pure Ni and in the Ni-Fe alloys studi... read less Y. Zhang et al., “Influence of chemical disorder on energy dissipation and defect evolution in advanced alloys,” Journal of Materials Research. 2016. link Times cited: 103 Abstract: Historically, alloy development with better radiation perfor… read more Abstract: Historically, alloy development with better radiation performance has been focused on traditional alloys with one or two principal element(s) and minor alloying elements, where enhanced radiation resistance depends on microstructural or nanoscale features to mitigate displacement damage. In sharp contrast to traditional alloys, recent advances of single-phase concentrated solid solution alloys (SP-CSAs) have opened up new frontiers in materials research. In these alloys, a random arrangement of multiple elemental species on a crystalline lattice results in disordered local chemical environments and unique site-to-site lattice distortions. Based on closely integrated computational and experimental studies using a novel set of SP-CSAs in a face-centered cubic structure, we have explicitly demonstrated that increasing chemical disorder can lead to a substantial reduction in electron mean free paths, as well as electrical and thermal conductivity, which results in slower heat dissipation in SP-CSAs. The chemical disorder also has a significant impact on defect evolution under ion irradiation. Considerable improvement in radiation resistance is observed with increasing chemical disorder at electronic and atomic levels. The insights into defect dynamics may provide a basis for understanding elemental effects on evolution of radiation damage in irradiated materials and may inspire new design principles of radiation-tolerant structural alloys for advanced energy systems. read less G. Samolyuk, L. Béland, G. M. Stocks, and R. Stoller, “Electron–phonon coupling in Ni-based binary alloys with application to displacement cascade modeling,” Journal of Physics: Condensed Matter. 2016. link Times cited: 36 Abstract: Energy transfer between lattice atoms and electrons is an im… read more Abstract: Energy transfer between lattice atoms and electrons is an important channel of energy dissipation during displacement cascade evolution in irradiated materials. On the assumption of small atomic displacements, the intensity of this transfer is controlled by the strength of electron–phonon (el–ph) coupling. The el–ph coupling in concentrated Ni-based alloys was calculated using electronic structure results obtained within the coherent potential approximation. It was found that Ni0.5Fe0.5, Ni0.5Co0.5 and Ni0.5Pd0.5 are ordered ferromagnetically, whereas Ni0.5Cr0.5 is nonmagnetic. Since the magnetism in these alloys has a Stoner-type origin, the magnetic ordering is accompanied by a decrease of electronic density of states at the Fermi level, which in turn reduces the el–ph coupling. Thus, the el–ph coupling values for all alloys are approximately 50% smaller in the magnetic state than for the same alloy in a nonmagnetic state. As the temperature increases, the calculated coupling initially increases. After passing the Curie temperature, the coupling decreases. The rate of decrease is controlled by the shape of the density of states above the Fermi level. Introducing a two-temperature model based on these parameters in 10 keV molecular dynamics cascade simulation increases defect production by 10–20% in the alloys under consideration. read less J. Li, X. Yang, P. Wang, and Q. Qian, “Interactions between displacement cascades and grain boundaries in NiFe single-phase concentrated solid solution alloys,” Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms. 2023. link Times cited: 0 X. Yuan, H. Huang, Y. Zhong, B. Cai, Z. Liu, and Q. Peng, “The Primary Irradiation Damage of Hydrogen-Accumulated Nickel: An Atomistic Study,” Materials. 2023. link Times cited: 0 Abstract: Nickel-based alloys have demonstrated significant promise as… read more Abstract: Nickel-based alloys have demonstrated significant promise as structural materials for Gen-IV nuclear reactors. However, the understanding of the interaction mechanism between the defects resulting from displacement cascades and solute hydrogen during irradiation remains limited. This study aims to investigate the interaction between irradiation-induced point defects and solute hydrogen on nickel under diverse conditions using molecular dynamics simulations. In particular, the effects of solute hydrogen concentrations, cascade energies, and temperatures are explored. The results show a pronounced correlation between these defects and hydrogen atoms, which form clusters with varying hydrogen concentrations. With increasing the energy of a primary knock-on atom (PKA), the number of surviving self-interstitial atoms (SIAs) also increases. Notably, at low PKA energies, solute hydrogen atoms impede the clustering and formation of SIAs, while at high energies, they promote such clustering. The impact of low simulation temperatures on defects and hydrogen clustering is relatively minor. High temperature has a more obvious effect on the formation of clusters. This atomistic investigation offers valuable insights into the interaction between hydrogen and defects in irradiated environments, thereby informing material design considerations for next-generation nuclear reactors. read less M. Fullarton, G. Nandipati, D. Senor, A. Casella, and R. Devanathan, “Molecular Dynamics Study of Primary Damage in the Near-Surface Region in Nickel,” 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 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 O. Celebi, A. Mohammed, J. Krogstad, and H. Sehitoglu, “Evolving dislocation cores at Twin Boundaries: Theory of CRSS Elevation,” International Journal of Plasticity. 2021. link Times cited: 9 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 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 O. Deluigi, R. Pasianot, F. J. Valencia, A. Caro, D. Farkas, and E. Bringa, “Simulations of primary damage in a High Entropy Alloy: Probing enhanced radiation resistance,” Acta Materialia. 2021. link Times cited: 81 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 H. Huang, B. Cai, H. Li, X. Yuan, and Y. Jin, “Atomistic simulation of energetic displacement cascades near an Ni–graphene interface,” Journal of Supercritical Fluids. 2021. link Times cited: 10 Q. Guo, K. Lai, Y. Tang, H. Wen, and B. Wang, “Effects of applied strain on defect production and clustering in FCC Ni,” Journal of Nuclear Materials. 2020. link Times cited: 7 C. Shan et al., “Molecular dynamics simulations of radiation damage generation and dislocation loop evolution in Ni and binary Ni-based alloys,” Computational Materials Science. 2020. link Times cited: 15 T. Yang et al., “Structural damage and phase stability of Al0.3CoCrFeNi high entropy alloy under high temperature ion irradiation,” Acta Materialia. 2020. link Times cited: 74 Y. Lin et al., “Enhanced Radiation Tolerance of the Ni-Co-Cr-Fe High-Entropy Alloy as Revealed from Primary Damage,” MatSciRN: Other Mechanical Properties & Deformation of Materials (Topic). 2020. link Times cited: 93 Abstract: High-entropy alloys (HEAs) have received much attention for … read more Abstract: High-entropy alloys (HEAs) have received much attention for the development of nuclear materials because of their excellent irradiation tolerance. In the present study, the generation and evolution of irradiation-induced defects in the NiCoCrFe HEA were investigated by molecular dynamics (MD) simulations to understand the mechanisms of its irradiation tolerance compared with bulk Ni. The displacement cascades were simulated for the energies of primary knock-on atoms (PKA) ranging from 10 to 50 keV to understand the irradiation resistance in HEAs. In general, there are more displaced atoms produced in the thermal spike phase, but fewer defects survived at the end of the cascades in the NiCoCrFe alloy than in Ni. Both interstitial and vacancy clusters increase in size or number with increasing PKA energy in both materials, but they do so more slowly in the NiCoCrFe HEA. The delayed damage accumulations in the NiCoCrFe HEA are attributed to the high defect recombination caused by the following two mechanisms. First, the enhanced thermal spike and the low thermal conductivity of HEAs for heat dissipation result in the higher efficiency of defect recombination. Furthermore, the substantially small binding energies of interstitial loops in the NiCoCrFe HEA, as compared with those in Ni, are responsible for the delayed interstitial clustering in the NiCoCrFe HEA. read less S. Zhao, B. Liu, G. Samolyuk, Y. Zhang, and W. J. Weber, “Alloying effects on low‒energy recoil events in concentrated solid‒solution alloys,” Journal of Nuclear Materials. 2020. link Times cited: 12 N. Zhou, F. C. Wu, Y. Zhu, X. Li, Q. Wu, and H. Wu, “Defect production and segregation induced by collision cascades in U-10Zr alloy,” Journal of Nuclear Materials. 2019. link Times cited: 6 W. Yang, P. Chen, W. Lai, and Z. Zhang, “Molecular dynamics simulations of displacement cascade and threshold energy in ordered alloy Al3U,” Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms. 2019. link Times cited: 3 M. He, C. Wu, M. Shugaev, G. Samolyuk, and L. Zhigilei, “Computational Study of Short-Pulse Laser-Induced Generation of Crystal Defects in Ni-Based Single-Phase Binary Solid–Solution Alloys,” The Journal of Physical Chemistry C. 2019. link Times cited: 20 Abstract: Single-phase concentrated solid–solution alloys exhibit enha… read more Abstract: Single-phase concentrated solid–solution alloys exhibit enhanced mechanical characteristics and radiation damage resistance, making them promising candidate materials for applications involving an exposure to rapid localized energy deposition. In this paper, we use large-scale atomistic modeling to investigate the mechanisms of the generation of vacancies, dislocations, stacking faults, and twin boundaries in Ni, Ni50Fe50, Ni80Fe20, and Ni80Cr20 targets irradiated by short laser pulses in the regime of melting and resolidification. The decrease in the thermal conductivity and strengthening of the electron–phonon coupling due to the intrinsic chemical disorder in the solid-solution alloys are found to have important implications on localization of the energy deposition and generation of thermoelastic stresses. The interaction of the laser-induced stress waves with the melting front is found to play a key role in roughening of the crystal–liquid interface and generation of dislocations upon the solidificati... read less Y. Osetsky, A. Barashev, and Y. Zhang, “On the mobility of defect clusters and their effect on microstructure evolution in fcc Ni under irradiation,” Materialia. 2018. link Times cited: 7 N. T. Trung, H. Phuong, M. Starostenkov, V. Romanenko, and V. Popov, “Threshold displacement energy in Ni, Al and B2 NiAl,” IOP Conference Series: Materials Science and Engineering. 2018. link Times cited: 18 Abstract: For simulation of radiation effects and defects in the Ni-Al… read more Abstract: For simulation of radiation effects and defects in the Ni-Al system, a new many body potential was developed by joining the equilibrium part of the Mishin’s EAM potential with the universal function of Ziegler, Biersack and Littmark at a suitable interatomic spacing and the corresponding pairwise energy from the DFT calculations. To assess the qualities of this potential, we performed molecular dynamics simulations to calculate the threshold displacement energy of pure metals Ni, Al and their NiAl B2 phase superalloy at ambient temperature. It was found that the threshold energy of displacement of nickel in nickel is higher than that in the B2 long-range ordered alloy NiAl in contrast to aluminium, which has lower threshold energy than B2 NiAl. The threshold displacement energy ranges between 14±2 eV and 189±2 eV depending on the crystallographic direction. The lowest threshold energy of two fcc metals (14±2 eV for Al and 28±2 eV for Ni) was found in the direction <101>, these values correspond to the mean value in the easiest directions of atomic displacements and they are in good agreement with many reports from the literature. read less T. Yang, C. Li, S. Zinkle, S. Zhao, H. Bei, and Y. Zhang, “Irradiation responses and defect behavior of single-phase concentrated solid solution alloys,” Journal of Materials Research. 2018. link Times cited: 48 Abstract: Single-phase concentrated solid solution alloys (SP-CSAs) ar… read more Abstract: Single-phase concentrated solid solution alloys (SP-CSAs) are newly emerging advanced structural materials, which are defined as multiprincipal element solid solutions. SP-CSAs with more than four components in equimolar or near-equimolar ratios are also referred to as high-entropy alloys due to their high configurational entropy. SP-CSAs are potential structural materials in advanced nuclear energy systems due to their attractive mechanical properties. Therefore many investigations have been carried out to study the irradiation-induced structural damage and defect behavior in SP-CSAs. This paper reviews recent experimental results on the irradiation responses of various SP-CSAs, focusing on the accumulation of irradiation-induced structural damage, void swelling resistance, and solute segregation behavior. In addition, the characteristic defect behavior in SP-CSAs derived from ab initio and molecular dynamics simulations, as well as the challenges in the applications of SP-CSAs for the nuclear energy systems are briefly discussed. read less 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 M. Jin, P. Cao, and M. Short, “Thermodynamic mixing energy and heterogeneous diffusion uncover the mechanisms of radiation damage reduction in single-phase Ni-Fe alloys,” Acta Materialia. 2018. link Times cited: 30 S. Shi, M. He, K. Jin, H. Bei, and I. Robertson, “Evolution of ion damage at 773K in Ni- containing concentrated solid-solution alloys,” Journal of Nuclear Materials. 2018. link Times cited: 27 L. Béland et al., “Accurate classical short-range forces for the study of collision cascades in Fe-Ni-Cr,” Comput. Phys. Commun.* 2017. link Times cited: 34 M. Rafique, N. Afzal, and R. Ahmad, “Impact of 18 MeV He+ ions on the morphological and structural properties of pure Fe,” Materials Research Express. 2017. link Times cited: 4 Abstract: In the present work, morphological and structural changes in… read more Abstract: In the present work, morphological and structural changes induced by 18 MeV He+ ions in pure iron (Fe) matrix have been reported. Pure Fe samples were irradiated by 18 MeV He+ ions at different fluences ranging from 1 × 1013 ions cm−2 to 1 × 1016 ions cm−2 at 300 K under vacuum by using Cyclotron Accelerator. The surface morphology of irradiated samples was studied through field emission scanning electron microscopy (FESEM). The FESEM results revealed the formation and growth of micro-size pits, cavities, voids and incoherent structures at different irradiation fluences. The formation of these pits/incoherent structures was attributed to the melting, re-deposition and sputtering of the irradiated surface. The small size Fe particles were ejected out from the sample’s surface at lower fluence (1 × 1013 ions cm−2) which were then transformed into large size pits/craters at higher fluence (1 × 1016 ions cm−2). The existence of these Fe particles was confirmed through energy dispersive x-ray spectroscopy (EDS). The structural analysis by x-ray diffraction (XRD) indicated a variation in intensities of Fe diffraction peaks, peaks shifting and broadening that became more pronounced with increase of the irradiation fluence. These structural changes were attributed to the accumulation of irradiation induced stresses inside the Fe matrix. read less S. Zhao, G. Velişa, H. Xue, H. Bei, W. J. Weber, and Y. Zhang, “Suppression of vacancy cluster growth in concentrated solid solution alloys,” Acta Materialia. 2017. link Times cited: 41 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 C. Yang, Y. Pachaury, A. El-Azab, and J. Wharry, “Molecular dynamics simulation of vacancy and void effects on strain-induced martensitic transformations in Fe-50 at.% Ni model concentrated solid solution alloy,” Scripta Materialia. 2022. link Times cited: 7 K. Zolnikov, A. Korchuganov, D. Kryzhevich, and A. Nikonov, “Influence of irradiation on mobility of edge dislocations in Fe–10Cr alloy.” 2018. link Times cited: 0 R. Jagatramka, C. Wang, and M. Daly, “An analytical method to quantify the statistics of energy landscapes in random solid solutions,” Computational Materials Science. 2022. link Times cited: 1 E. Pickering, A. Carruthers, P. Barron, S. Middleburgh, D. J. Armstrong, and A. Gandy, “High-Entropy Alloys for Advanced Nuclear Applications,” Entropy. 2021. link Times cited: 97 Abstract: The expanded compositional freedom afforded by high-entropy … read more Abstract: The expanded compositional freedom afforded by high-entropy alloys (HEAs) represents a unique opportunity for the design of alloys for advanced nuclear applications, in particular for applications where current engineering alloys fall short. This review assesses the work done to date in the field of HEAs for nuclear applications, provides critical insight into the conclusions drawn, and highlights possibilities and challenges for future study. It is found that our understanding of the irradiation responses of HEAs remains in its infancy, and much work is needed in order for our knowledge of any single HEA system to match our understanding of conventional alloys such as austenitic steels. A number of studies have suggested that HEAs possess ‘special’ irradiation damage resistance, although some of the proposed mechanisms, such as those based on sluggish diffusion and lattice distortion, remain somewhat unconvincing (certainly in terms of being universally applicable to all HEAs). Nevertheless, there may be some mechanisms and effects that are uniquely different in HEAs when compared to more conventional alloys, such as the effect that their poor thermal conductivities have on the displacement cascade. Furthermore, the opportunity to tune the compositions of HEAs over a large range to optimise particular irradiation responses could be very powerful, even if the design process remains challenging. read less Q. Yang and P. Olsson, “Full energy range primary radiation damage model,” Physical Review Materials. 2021. link Times cited: 9 Abstract: A full energy range primary radiation damage model is presen… read more Abstract: A full energy range primary radiation damage model is presented here. It is based on the athermal recombination corrected displacements per atom (arc-dpa) model but includes a proper treatment of the near threshold conditions for metallic materials. Both ab initio (AIMD) and classical molecular dynamics (MD) simulations are used here for various metals with body-centered cubic (bcc), face-centered cubic (fcc), and hexagonal close-packed (hcp) structures to validate the model. For bcc and hcp metals, the simulation results fit very well with the model. For fcc metals, although there are slight deviations between the model and direct simulation results, it is still a clear improvement on the arc-dpa model. The deviations are due to qualitative differences in the threshold energy surfaces of fcc metals with respect to bcc and hcp metals according to our classical MD simulations. We introduce the minimum threshold displacement energy (TDE) as a term in our damage model. We calculated minimum TDEs for various metal materials using AIMD. In general, the calculated minimum TDEs are in very good agreement with experimental results. Moreover, we noticed a discrepancy in the literature for fcc Ni and estimated the average TDE of Ni using both classical MD and AIMD. It was found that the average TDE of Ni should be \ensuremath{\sim}70 eV based on simulation and experimental data, not the commonly used literature value of 40 eV. The most significant implications of introducing this full energy range damage model will be for estimating the effect of weak particle-matter interactions, such as for \ensuremath{\gamma}- and electron-radiation-induced damage. read less Z. Zhu, H. Huang, O. Muránsky, J. Liu, Z. Zhu, and Y. Huang, “On the irradiation tolerance of nano-grained Ni–Mo–Cr alloy: 1 MeV He+ irradiation experiment,” Journal of Nuclear Materials. 2020. link Times cited: 23 N. T. Trung, H. Phuong, and M. Starostenkov, “Molecular dynamics simulation of displacement cascades in B2 NiAl,” Letters on Materials. 2019. link Times cited: 5 Abstract: This study is focused on the behavior of B2 NiAl alloy under… read more Abstract: This study is focused on the behavior of B2 NiAl alloy under irradiation. For achieving this aim, we performed a series of molecular dynamics simulations of displacement cascades with the primary knock-on atom (PKA) energy from 1 keV to 40 keV. To ensure that the boundary effects were not important, the simulation boxes contained from 60 × 60 × 60 to 112 ×112 ×112 unit cells with 432 000 to 2 809 856 atoms, depending on the PKA energy. To correctly reproduce atomic interactions at short distances, the Mishin EAM potentials were stiffened in a short range using polynomial regression to join the equilibrium part of the EAM potential to a short range of ZBL potential and intermediate interatomic distance with the corresponding pairwise energy based on the density function theory calculation. To obtain statistically meaningful results, 10 simulations were performed for each PKA energy. Each cascade simulation lasted approximately from 12 ps to 42 ps, depending on the PKA energy; in these time intervals the number of Frenkel pairs (FP) became stable. We discuss in detail the time evolution of Frenkel pairs, the avalanche effect in the sonic phase and the origin of the permanent defect. The results from our simulations, including the number of stable Frenkel pairs, chemical composition, clustering of the defect production are in good agreement with the reports from the literature. read less 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 Y. Zhang, S. Zhao, W. J. Weber, K. Nordlund, F. Granberg, and F. Djurabekova, “Atomic-level heterogeneity and defect dynamics in concentrated solid-solution alloys,” Current Opinion in Solid State & Materials Science. 2017. link Times cited: 142 S. Zhao, W. J. Weber, and Y. Zhang, “Unique Challenges for Modeling Defect Dynamics in Concentrated Solid-Solution Alloys,” JOM. 2017. link Times cited: 33 D. Li, B. Reich, and D. Brenner, “Statistical and image analysis for characterizing simulated atomic-scale damage in crystals,” Computational Materials Science. 2017. link Times cited: 2 T.-ni Yang et al., “The effect of injected interstitials on void formation in self-ion irradiated nickel containing concentrated solid solution alloys,” Journal of Nuclear Materials. 2017. link Times cited: 48 S. Zhao, Y. Osetsky, and Y. Zhang, “Preferential diffusion in concentrated solid solution alloys: NiFe, NiCo and NiCoCr ☆,” Acta Materialia. 2017. link Times cited: 120 L. Béland, Y. Osetsky, and R. Stoller, “The effect of alloying nickel with iron on the supersonic ballistic stage of high energy displacement cascades,” Acta Materialia. 2016. link Times cited: 28 L. Béland, G. Samolyuk, and R. Stoller, “Differences in the accumulation of ion-beam damage in Ni and NiFe explained by atomistic simulations,” Journal of Alloys and Compounds. 2016. link Times cited: 30
Funding	Funder: Basic Energy Sciences Funder: Fonds Québécois de la Recherche sur la Nature et les Technologies

Short KIM ID The unique KIM identifier code.	SM_445377835613_001
Extended KIM ID The long form of the KIM ID including a human readable prefix (100 characters max), two underscores, and the Short KIM ID. Extended KIM IDs can only contain alpha-numeric characters (letters and digits) and underscores and must begin with a letter.	Sim_LAMMPS_HybridOverlay_BelandLuOsetskiy_2016_CoNi__SM_445377835613_001
DOI	10.25950/4676f4ff https://doi.org/10.25950/4676f4ff https://commons.datacite.org/doi.org/10.25950/4676f4ff
KIM Item Type	Simulator Model
KIM API Version	2.3
Simulator Name The name of the simulator as defined in kimspec.edn.	LAMMPS
Potential Type	hybrid
Simulator Potential	hybrid/overlay
Run Compatibility	portable-models

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Grade	Name	Category	Brief Description	Full Results	Aux File(s)
P All elements claimed by model are supported in at least one of the tested configurations.	vc-species-supported-as-stated	mandatory	The model supports all species it claims to support; see full description.	Results	Files
P Periodic boundary conditions were correctly supported for all configurations that the model was able to compute.	vc-periodicity-support	mandatory	Periodic boundary conditions are handled correctly; see full description.	Results	Files
P Model energy has permutation symmetry for all configurations the model was able to compute.	vc-permutation-symmetry	mandatory	Total energy and forces are unchanged when swapping atoms of the same species; see full description.	Results	Files
A The letter grade A was assigned because the normalized error in the computation was 3.00845e-09 compared with a machine precision of 2.22045e-16. The letter grade was based on 'score=log10(error/eps)', with ranges A=[0, 7.5], B=(7.5, 10.0], C=(10.0, 12.5], D=(12.5, 15.0), F>15.0. 'A' is the best grade, and 'F' indicates failure.	vc-forces-numerical-derivative	consistency	Forces computed by the model agree with numerical derivatives of the energy; see full description.	Results	Files
F The model is C^0 continuous. This means that the model has continuous energy, but a discontinuous first derivative.	vc-dimer-continuity-c1	informational	The energy versus separation relation of a pair of atoms is C1 continuous (i.e. the function and its first derivative are continuous); see full description.	Results	Files
P Model energy and forces are invariant with respect to rigid-body motion (translation and rotation) for all configurations the model was able to compute.	vc-objectivity	informational	Total energy is unchanged and forces transform correctly under rigid-body translation and rotation; see full description.	Results	Files
P Model energy has inversion symmetry for all configurations the model was able to compute.	vc-inversion-symmetry	informational	Total energy is unchanged and forces change sign when inverting a configuration through the origin; see full description.	Results	Files
F Memory leak detected.	vc-memory-leak	informational	The model code does not have memory leaks (i.e. it releases all allocated memory at the end); see full description.	Results	Files
N/A Thread safety can only be checked for KIM Models.	vc-thread-safe	mandatory	The model returns the same energy and forces when computed in serial and when using parallel threads for a set of configurations. Note that this is not a guarantee of thread safety; see full description.	Results	Files

This bar chart plot shows the mono-atomic body-centered cubic (bcc) lattice constant predicted by the current model (shown in the unique color) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

Species: Co

Species: Ni

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: Co

Species: Ni

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

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: Co

Species: Ni

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: Co

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: Ni

Species: Co

Cubic Crystal Basic Properties Table

Species: Co

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 Co v004	view	7436
Cohesive energy versus lattice constant curve for bcc Ni v004	view	7657
Cohesive energy versus lattice constant curve for diamond Co v004	view	8025
Cohesive energy versus lattice constant curve for diamond Ni v004	view	7583
Cohesive energy versus lattice constant curve for fcc Co v004	view	7509
Cohesive energy versus lattice constant curve for fcc Ni v004	view	7804
Cohesive energy versus lattice constant curve for sc Co v004	view	7362
Cohesive energy versus lattice constant curve for sc Ni v004	view	7877

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 Co at zero temperature v006	view	81130
Elastic constants for bcc Ni at zero temperature v006	view	38209
Elastic constants for diamond Co at zero temperature v001	view	863716
Elastic constants for diamond Ni at zero temperature v001	view	395195
Elastic constants for fcc Co at zero temperature v006	view	72737
Elastic constants for fcc Ni at zero temperature v006	view	61031
Elastic constants for sc Co at zero temperature v006	view	50872
Elastic constants for sc Ni at zero temperature v006	view	49547

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	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 CoNi in AFLOW crystal prototype A3B_cP4_221_c_a v002		view	108517
Equilibrium crystal structure and energy for CoNi in AFLOW crystal prototype AB_cP2_221_a_b v002		view	89596

EquilibriumCrystalStructure__TD_457028483760_003

Equilibrium structure and energy for a crystal structure at zero temperature and pressure v003

Creators:
Contributor: ilia
Publication Year: 2025
DOI: https://doi.org/10.25950/866c7cfa

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 Co in AFLOW crystal prototype A_cF4_225_a v003	view	199295
Equilibrium crystal structure and energy for Ni in AFLOW crystal prototype A_cF4_225_a v003	view	153054
Equilibrium crystal structure and energy for Ni in AFLOW crystal prototype A_cI2_229_a v003	view	189927
Equilibrium crystal structure and energy for Co in AFLOW crystal prototype A_hP2_194_c v003	view	163444
Equilibrium crystal structure and energy for Ni in AFLOW crystal prototype A_hP2_194_c v003	view	205780
Equilibrium crystal structure and energy for Co in AFLOW crystal prototype A_tI2_139_a v003	view	202978
Equilibrium crystal structure and energy for Co in AFLOW crystal prototype A_tP28_136_f2ij v003	view	786903

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 Co v007	view	40933
Equilibrium zero-temperature lattice constant for bcc Ni v007	view	39534
Equilibrium zero-temperature lattice constant for diamond Co v007	view	67804
Equilibrium zero-temperature lattice constant for diamond Ni v007	view	42185
Equilibrium zero-temperature lattice constant for fcc Co v007	view	50430
Equilibrium zero-temperature lattice constant for fcc Ni v007	view	34822
Equilibrium zero-temperature lattice constant for sc Co v007	view	41816
Equilibrium zero-temperature lattice constant for sc Ni v007	view	38430

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	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	458582
Equilibrium lattice constants for hcp Ni v005		view	462337

LinearThermalExpansionCoeffCubic__TD_522633393614_002

Linear thermal expansion coefficient of cubic crystal structures v002

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

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

Test	Test Results	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Linear thermal expansion coefficient of fcc Ni at 293.15 K under a pressure of 0 MPa v002		view	674801

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	9518615

SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004

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

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

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

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

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

In Python, these two fits take the following form:

def BrokenBondFCC(params, index):

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

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

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

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

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

Test	Test Results	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Broken-bond fit of high-symmetry surface energies in fcc Ni v004		view	1609344

VacancyFormationEnergyRelaxationVolume__TD_647413317626_001

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

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

Computes the monovacancy formation energy and relaxation volume for cubic and hcp monoatomic crystals.

Test	Test Results	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Monovacancy formation energy and relaxation volume for fcc Ni		view	6864523

VacancyFormationMigration__TD_554849987965_001

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

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

Computes the monovacancy formation and migration energies for cubic and hcp monoatomic crystals.

Test	Test Results	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Vacancy formation and migration energy for fcc Ni		view	7321043
Vacancy formation and migration energy for hcp Co		view	15584576

Errors

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 Ni at zero temperature v004	other	view

EquilibriumCrystalStructure__TD_457028483760_002

Test	Error Categories	Link to Error page
Equilibrium crystal structure and energy for Co in AFLOW crystal prototype A_tI2_139_a v002	other	view

EquilibriumCrystalStructure__TD_457028483760_003

Test	Error Categories	Link to Error page
Equilibrium crystal structure and energy for Co in AFLOW crystal prototype A_oC4_63_c v003	other	view

GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle__TD_410381120771_003

Test	Error Categories	Link to Error page
Relaxed energy as a function of tilt angle for a 100 symmetric tilt grain boundary in fcc Ni v001	other	view
Relaxed energy as a function of tilt angle for a 110 symmetric tilt grain boundary in fcc Ni v001	other	view
Relaxed energy as a function of tilt angle for a 111 symmetric tilt grain boundary in fcc Ni v001	other	view
Relaxed energy as a function of tilt angle for a 112 symmetric tilt grain boundary in fcc Ni v001	other	view

PhononDispersionCurve__TD_530195868545_004

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

VacancyFormationEnergyRelaxationVolume__TD_647413317626_001

Test	Error Categories	Link to Error page
Monovacancy formation energy and relaxation volume for hcp Co	other	view

Files

CMakeLists.txt
LICENSE
NiCo-lammps-2014.alloy
kimprovenance.edn
kimspec.edn
smspec.edn
zbl.pair

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Sim_LAMMPS_HybridOverlay_BelandLuOsetskiy_2016_CoNi__SM_445377835613_001.txz	Tar+XZ	Linux and OS X archive
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Sim_LAMMPS_HybridOverlay_BelandLuOsetskiy_2016_CoNi__SM_445377835613_001

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

Files

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