EAM potential (LAMMPS cubic hermite tabulation) for Ni developed by Stoller et al. (2016) v000

Roger E. Stoller; Artur Tamm; Laurent K. Béland; German D. Samolyuk; G. Malcolm Stocks; A. Caro; Lyudmila V. Slipchenko; Yuri N. Osetskiy; Alvo Aabloo; Mattias Klintenberg; Yang Wang

doi:10.25950/442baec7

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EAM_Dynamo_StollerTammBeland_2016_Ni__MO_103383163946_000

Interatomic potential for Nickel (Ni).
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Title A single sentence description.	EAM potential (LAMMPS cubic hermite tabulation) for Ni developed by Stoller et al. (2016) v000
Description A short description of the Model describing its key features including for example: type of model (pair potential, 3-body potential, EAM, etc.), modeled species (Ac, Ag, ..., Zr), intended purpose, origin, and so on.	This is an EAM potential for high-energy collisions in nickel. It is fitted using a procedure that involves the use of ab initio calculations to determine the magnitude and spatial dependence of the pair interactions at intermediate distances, along with systematic criteria for choosing the joining parameters.
Species The supported atomic species.	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--Stoller-R-E-Tamm-A-Beland-L-K-et-al--Ni/

Contributor	I Nikiforov
Maintainer	I Nikiforov
Developer	Roger E. Stoller Artur Tamm Laurent K. Béland German D. Samolyuk G. Malcolm Stocks A. Caro Lyudmila V. Slipchenko Yuri N. Osetskiy Alvo Aabloo Mattias Klintenberg Yang Wang
Published on KIM	2022
How to Cite	This Model originally published in [1] is archived in OpenKIM [2-5]. [1] Stoller RE, Tamm A, Béland LK, Samolyuk GD, Stocks GM, Caro A, et al. Impact of Short-Range Forces on Defect Production from High-Energy Collisions. Journal of Chemical Theory and Computation [Internet]. 2016;12(6):2871–9. Available from: https://doi.org/10.1021/acs.jctc.5b01194 doi:10.1021/acs.jctc.5b01194 — (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] Stoller RE, Tamm A, Béland LK, Samolyuk GD, Stocks GM, Caro A, et al. EAM potential (LAMMPS cubic hermite tabulation) for Ni developed by Stoller et al. (2016) v000. OpenKIM; 2022. doi:10.25950/442baec7 [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. 44 Citations (15 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 . A. Tamm, M. Caro, A. Caro, and A. Correa, “Role of electrons in collision cascades in solids. II. Molecular dynamics,” Physical Review B. 2019. link Times cited: 12 G. Song and C. J. Hogan, “Crystal grain size effects and crystallinity dynamics during supersonic particle impacts,” International Journal of Plasticity. 2023. link Times cited: 0 D. Tramontina et al., “Probing radiation resistance in simulated metallic core–shell nanoparticles,” Computational Materials Science. 2023. link Times cited: 0 A. Bayazitov, A. Semenov, and S. V. Dmitriev, “Simulation of the Dynamics of Supersonic N-Crowdions in fcc Lead and Nickel,” Micro. 2023. link Times cited: 0 Abstract: In the case where an interstitial atom is located in a close… read more Abstract: In the case where an interstitial atom is located in a close-packed atomic row of the crystal lattice, it is called a crowdion. Crowdions play an important role in the processes of mass and energy transfer resulting from irradiation, severe plastic deformation, ion implantation, plasma and laser processing, etc. In this work, supersonic N-crowdions (N=1, 2) in fcc lattices of lead and nickel are studied by the method of molecular dynamics. Modeling shows that the propagation distance of a supersonic 2-crowdion in lead at a high initial velocity is less than that of a supersonic 1-crowdion. In other fcc metals studied, including nickel, supersonic 2-crowdions have a longer propagation distance than 1-crowdions. The relatively short propagation distance of supersonic 2-crowdions in lead is due to their instability and rapid transformation into supersonic 1-crowdions. This feature of the dynamics of supersonic N-crowdions in lead explains its high radiation-shielding properties. read less 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 U. Saha et al., “Microstructure and defect evolution in oxygen ion-irradiated pure nickel – Insights from experimental probes and molecular dynamics simulations,” Materials Chemistry and Physics. 2023. link Times cited: 0 R. Pan et al., “Unveiling the characteristics of the residual point defects of collision cascade in Zr-xNb binary system: A molecular dynamics study,” Journal of Nuclear Materials. 2023. link Times cited: 0 C.-L. Chen, S. Galitskiy, A. Mishra, and A. Dongare, “Modeling laser interactions with aluminum and tantalum targets using a hybrid atomistic-continuum model,” Journal of Applied Physics. 2023. link Times cited: 1 Abstract: A hybrid atomistic-continuum method can model the microstruc… read more Abstract: A hybrid atomistic-continuum method can model the microstructure evolution of metals subjected to laser irradiation. This method combines classical molecular dynamics (MD) simulations with the two-temperature model (TTM) to account for the laser energy absorption and heat diffusion behavior. Accurate prediction of the temperature evolution in the combined MD-TTM method requires reliable accuracy in electron heat capacity, electron thermal conductivity, and electron–phonon coupling factor across the temperatures generated. This study uses the electronic density of states (DOS) obtained from first-principle calculations. The calculated electron temperature-dependent parameters are used in MD-TTM simulations to study the laser metal interactions in FCC and BCC metals and the phenomenon of laser shock loading and melting. This study uses FCC Al and BCC Ta as model systems to demonstrate this capability. When subjected to short pulsed laser shocks, the dynamic failure behavior predicted using temperature-dependent parameters is compared with the experimentally reported single-crystal and nanocrystalline Al and Ta systems. The MD-TTM simulations also investigate laser ablation and melting behavior of Ta to compare with the ablation threshold reported experimentally. This manuscript demonstrates that integrating the temperature-dependent parameters into MD-TTM simulations leads to the accurate modeling of the laser–metal interaction and allows the prediction of the kinetics of the solid–liquid interface. read less 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 S. Gupta, P. Periasamy, and B. Narayanan, “Defect dynamics in two-dimensional black phosphorus under argon ion irradiation.,” Nanoscale. 2021. link Times cited: 1 Abstract: Fundamental understanding of the atomic-scale mechanisms und… read more Abstract: Fundamental understanding of the atomic-scale mechanisms underlying production, accumulation, and temporal evolution of defects in phosphorene during noble-gas ion irradiation is crucial to design efficient defect engineering routes to fabricate next-generation materials for energy technologies. Here, we employed classical molecular dynamics (CMD) simulations using a reactive force field to unravel the effect of defect dynamics on the structural changes in a monolayer of phosphorene induced by argon-ion irradiation, and its subsequent relaxation during post-radiation annealing treatment. Analysis of our CMD trajectories using unsupervised machine learning methods showed that radiation fluence strongly influences the types of defect that form, their dynamics, and their relaxation mechanisms during subsequent annealing. Low ion fluences yielded a largely crystalline sheet featuring isolated small voids (up to 2 nm), Stone-Wales defects, and mono-/di-vacancies; while large nanopores (∼10 nm) can form beyond a critical fluence of ∼1014 ions per cm2. During post-radiation annealing, we found two distinct relaxation mechanisms, depending on the fluence level. The isolated small voids (1-2 nm) formed at low ion-fluences heal via local re-arrangement of rings, which is facilitated by a cooperative mechanism involving a series of atomic motions that include thermal rippling, bond formation, bond rotation, angle bending and dihedral twisting. On the other hand, damaged structures obtained at high fluences exhibit pronounced coalescence of nanopores mediated by 3D networks of P-centered tetrahedra. These findings provide new perspectives to use ion beams to precisely control the concentration and distribution of specific defect types in phosphorene for emerging applications in electronics, batteries, sensing, and neuromorphic computing. read less C. Becquart, A. D. Backer, P. Olsson, and C. Domain, “Modelling the primary damage in Fe and W: Influence of the short range interactions on the cascade properties: Part 1 – Energy transfer,” Journal of Nuclear Materials. 2021. link Times cited: 9 H. He et al., “Primary damage of 10 keV Ga PKA in bulk GaN material under different temperatures,” Nuclear Engineering and Technology. 2020. link Times cited: 14 K. Zolnikov, A. Korchuganov, D. Kryzhevich, V. Chernov, and S. Psakhie, “Formation of Point Defect Clusters in Metals with Grain Boundaries under Irradiation,” Physical Mesomechanics. 2019. link Times cited: 19 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 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 W. Zhang et al., “Suppressed Size Effect in Nanopillars with Hierarchical Microstructures Enabled by Nanoscale Additive Manufacturing.,” Nano letters. 2023. link Times cited: 1 Abstract: Studies on mechanical size effects in nanosized metals unani… read more Abstract: Studies on mechanical size effects in nanosized metals unanimously highlight both intrinsic microstructures and extrinsic dimensions for understanding size-dependent properties, commonly focusing on strengths of uniform microstructures, e.g., single-crystalline/nanocrystalline and nanoporous, as a function of pillar diameters, D. We developed a hydrogel infusion-based additive manufacturing (AM) technique using two-photon lithography to produce metals in prescribed 3D-shapes with ∼100 nm feature resolution. We demonstrate hierarchical microstructures of as-AM-fabricated Ni nanopillars (D ∼ 130-330 nm) to be nanoporous and nanocrystalline, with d ∼ 30-50 nm nanograins subtending each ligament in bamboo-like arrangements and pores with critical dimensions comparable to d. In situ nanocompression experiments unveil their yield strengths, σ, to be ∼1-3 GPa, above single-crystalline/nanocrystalline counterparts in the D range, a weak size dependence, σ ∝ D-0.2, and localized-to-homogenized transition in deformation modes mediated by nanoporosity, uncovered by molecular dynamics simulations. This work highlights hierarchical microstructures on mechanical response in nanosized metals and suggests small-scale engineering opportunities through AM-enabled microstructures. read less Y. Liu et al., “Deep learning inter-atomic potential for irradiation damage in 3C-SiC,” Computational Materials Science. 2023. link Times cited: 0 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 T. Schmalofski, M. Kroll, H. Dette, and R. Janisch, “Towards active learning: A stopping criterion for the sequential sampling of grain boundary degrees of freedom,” Materialia. 2023. link Times cited: 0 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 Y. Zhang, L. Wang, and W. J. Weber, “Charged particles: Unique tools to study irradiation resistance of concentrated solid solution alloys,” Journal of Materials Science & Technology. 2022. link Times cited: 3 N. A. Mauchamp and S. Hamaguchi, “Why are physical sputtering yields similar for incident ions with different masses?—physical sputtering yields of the Lennard–Jones system,” Journal of Physics D: Applied Physics. 2022. link Times cited: 3 Abstract: Plasma etching of nano-meter-scale complex structures for se… read more Abstract: Plasma etching of nano-meter-scale complex structures for semiconductor device manufacturing requires a deeper understanding of etching mechanisms. For example, it is known experimentally that the sputtering yield of a material tends to have weak dependence on the mass of incident ions except for extremely light ions such as helium. To understand this property, the sputtering yield of a system of atoms interacting with Lennard–Jones (LJ) potentials was evaluated with molecular dynamics simulation. As the simplest possible case involving two atomic species, a single-element face-centered-cubit (fcc) LJ solid surface interacting with purely repulsive atoms was examined, which emulates a solid surface sputtered by noble-gas ions. The sputtering of such a system at specific incident ion energy depends only on two parameters, i.e. the mass ratio and a parameter representing the relative interaction range between the surface atom and the incident ion. For real materials of our concern used in plasma etching, the range of these two parameters was found to be relatively limited. It was also found that the physical sputtering yield of the LJ system weakly depends on the mass ratio in this relatively narrow parameter range. Because the simple model predicts the weak yield dependence on the incident ion mass, it is considered as a generic property of physical sputtering, independent of the detailed atomic interactions of the surface material and incident ion species. read less Y. Zhang, Y. Osetsky, and W. J. Weber, “Tunable Chemical Disorder in Concentrated Alloys: Defect Physics and Radiation Performance.,” Chemical reviews. 2021. link Times cited: 35 Abstract: The development of advanced structural alloys with performan… read more Abstract: The development of advanced structural alloys with performance meeting the requirements of extreme environments in nuclear reactors has been long pursued. In the long history of alloy development, the search for metallic alloys with improved radiation tolerance or increased structural strength has relied on either incorporating alloying elements at low concentrations to synthesize so-called dilute alloys or incorporating nanoscale features to mitigate defects. In contrast to traditional approaches, recent success in synthesizing multicomponent concentrated solid-solution alloys (CSAs), including medium-entropy and high-entropy alloys, has vastly expanded the compositional space for new alloy discovery. Their wide variety of elemental diversity enables tunable chemical disorder and sets CSAs apart from traditional dilute alloys. The tunable electronic structure critically lowers the effectiveness of energy dissipation via the electronic subsystem. The tunable chemical complexity also modifies the scattering mechanisms in the atomic subsystem that control energy transport through phonons. The level of chemical disorder depends substantively on the specific alloying elements, rather than the number of alloying elements, as the disorder does not monotonically increase with a higher number of alloying elements. To go beyond our knowledge based on conventional alloys and take advantage of property enhancement by tuning chemical disorder, this review highlights synergistic effects involving valence electrons and atomic-level and nanoscale inhomogeneity in CSAs composed of multiple transition metals. Understanding of the energy dissipation pathways, deformation tolerance, and structural stability of CSAs can proceed by exploiting the equilibrium and non-equilibrium defect processes at the electronic and atomic levels, with or without microstructural inhomogeneities at multiple length scales. Knowledge of tunable chemical disorder in CSAs may advance the understanding of the substantial modifications in element-specific alloy properties that effectively mitigate radiation damage and control a material's response in extreme environments, as well as overcome strength-ductility trade-offs and provide overarching design strategies for structural alloys. read less Y. Zhang and W. J. Weber, “Ion irradiation and modification: The role of coupled electronic and nuclear energy dissipation and subsequent nonequilibrium processes in materials,” Applied physics reviews. 2020. link Times cited: 71 Abstract: Understanding material responses to energy deposition from e… read more Abstract: Understanding material responses to energy deposition from energetic charged particles is important for defect engineering, ion-beam processing, ion-beam analysis and modification, geologic aging, space exploration, and nuclear applications. As an incident ion penetrates a solid, its energy is transferred to electrons and to atomic nuclei of the solid. Much of this electronic energy deposition is subsequently transferred to the atomic structure via electron–phonon (e–ph) coupling, leading to local inelastic thermal spikes in which energy dissipation is influenced by the local environment. In addition, intense ionization can lead to high densities of localized electronic excitations in wide-bandgap materials and ceramics that can affect defect dynamics and atomic mobility. Specifically, energy exchange between electrons and atomic nuclei, along with localized electronic excitations, can lead to substantial competitive (ionization-induced annealing), additive (both electronic and nuclear energy depositions contributing to damage production), and synergistic (more damage than the sums of separate damage processes) effects. Although nonmonotonic effects of the e–ph coupling strength and athermal processes are demonstrated for pre-existing defects and residual damage during ion–solid interactions, there is limited understanding of when such electronic effects must be considered in atomic-scale models of damage production and evolution in a broad variety of materials. Complex ceramics and chemically disordered solid solution alloys with different constituent elements allow a systematic evaluation of defect dynamics and irradiation performance with increasing complexity. Current knowledge regarding tuning of bonding characteristics and chemical disorder to control atomic-level dynamics is reviewed. Although a lack of fundamental understanding obstructs the advancement of reliable predictions for ion beam material modification, it highlights challenges and opens research opportunities. Insights into the complex electronic and atomic correlations with extreme energy deposition will strengthen our ability to design materials and predict ion-irradiation-induced damage in a radiation environment, and they may pave the way to better control fundamental processes and design new material functionalities for advanced technologies. read less B. Zhang, Y. Wang, J. Chen, J. Li, and W. Lai, “Development of an angular-dependent potential for radiation damage study in Fe-Si solutions,” Journal of Nuclear Materials. 2020. link Times cited: 3 P. Saidi et al., “Effect of He on the Order-Disorder Transition in Ni_3Al under Irradiation.,” Physical review letters. 2020. link Times cited: 9 Abstract: The order-disorder transition in Ni-Al alloys under irradiat… read more Abstract: The order-disorder transition in Ni-Al alloys under irradiation represents an interplay between various reordering processes and disordering due to thermal spikes generated by incident high energy particles. Typically, ordering is enabled by diffusion of thermally generated vacancies, and can only take place at temperatures where they are mobile and in sufficiently high concentration. Here, in situ transmission electron micrographs reveal that the presence of He-usually considered to be a deleterious immiscible atom in this material-promotes reordering in Ni_{3}Al at temperatures where vacancies are not effective ordering agents. A rate-theory model is presented, that quantitatively explains this behavior, based on parameters extracted from atomistic simulations. These calculations show that the V_{2}He complex is an effective agent through its high stability and mobility. It is surmised that immiscible atoms may stabilize reordering agents in other materials undergoing driven processes, and preserve ordered phases at temperature where the driven processes would otherwise lead to disorder. read less Y. Zhang, T. Egami, and W. J. Weber, “Dissipation of radiation energy in concentrated solid-solution alloys: Unique defect properties and microstructural evolution,” MRS Bulletin. 2019. link Times cited: 42 Abstract: The effort to develop metallic alloys with increased structu… read more Abstract: The effort to develop metallic alloys with increased structural strength and improved radiation performance has focused on the incorporation of either solute elements or microstructural inhomogeneities to mitigate damage. The recent discovery and development of single-phase concentrated solid-solution alloys (SP-CSAs) has prompted fundamental questions that challenge established theories and models currently applicable to conventional alloys. The current understanding of electronic and atomic effects, defect evolution, and microstructure progression suggests that radiation energy dissipates in SP-CSAs at different interaction strengths via energy carriers (electrons, phonons, and magnons). Modification of electronic- and atomic-level heterogeneities and tailoring of atomic transport processes can be realized through tuning of the chemical complexity of SP-CSAs by the selection of appropriate elements and their concentrations. Fundamental understanding of controlling energy dissipation via site-to-site chemical complexity reveals new design principles for predictive discovery and guided synthesis of new alloys with targeted functionalities, including radiation tolerance. read less 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 K. Nordlund and F. Djurabekova, “Molecular Dynamics Simulations of Non-equilibrium Systems,” Handbook of Materials Modeling. 2020. link Times cited: 3 C. Becquart, A. Backer, and C. Domain, “Atomistic Modeling of Radiation Damage in Metallic Alloys.” 2018. link Times cited: 11 R. Stoller and E. Zarkadoula, “Primary Radiation Damage Formation in Solids.” 2014. link Times cited: 11 A. Ghorbani, Y. Luo, P. Saidi, and L. Béland, “Anisotropic diffusion of radiation-induced self-interstitial clusters in HCP zirconium: A molecular dynamics and rate-theory assessment,” Scripta Materialia. 2023. link Times cited: 0 L. Wei, C. Zhang, Q.-Y. Zheng, Z. Zeng, and Y. Li, “Individual cascade annealing in BCC tungsten: effects of size and spatial distributions of defects,” RSC Advances. 2022. link Times cited: 2 Abstract: To investigate effects of size and spatial distributions of … read more Abstract: To investigate effects of size and spatial distributions of defects from primary damage to annealing of an individual cascade, molecular dynamics (MD) and object kinetic Monte Carlo (OKMC) are applied for simulating cascade generation and annealing. MD cascade simulations of tungsten are carried out with two typical embedded atom method potentials for cascade energies in the range from 0.1 to 100 keV at 300 K. The simulation results show that even though the number of survival defects varies slightly, these two potentials produce very different interstitial cluster (IC) size distribution and defect spatial distribution with cascade energies larger than 30 keV. Furthermore, OKMC is used to model individual cascade annealing. It demonstrates that larger-sized ICs and closely distributed SIAs in the cascade region will induce a much higher recombination fraction for individual cascade annealing. Therefore, special attention should be paid to the size and spatial distributions of defects for primary damage in the multi-scale simulation framework. read less N. A. Mauchamp, K. Ikuse, M. Isobe, and S. Hamaguchi, “Self-sputtering of the Lennard–Jones crystal,” Physics of Plasmas. 2022. link Times cited: 4 Abstract: The self-sputtering yield of the (100) face-centered cubic (… read more Abstract: The self-sputtering yield of the (100) face-centered cubic (fcc) crystal surface consisting of particles interacting with the Lennard-Jones (LJ) potential is presented as a function of the normalized incident particle kinetic energy for normal incidence. Because the self-sputtering yield depends only on the normalized incident energy, the yield curve presented here is the universal curve, independent of the Lennard-Jones parameters, and therefore serves as the fundamental reference data for the LJ system. The self-sputtering yield data are also compared with experimentally obtained self-sputtering yields of some metals, which shows reasonable agreement at relatively low ion incident energy where mostly deposition occurs. At higher ion energy, the self-sputtering of such an LJ material does not represent those of real solids. This is because the repulsive interactions of the LJ potential do not represent those of actual atoms at short distances. The angle dependence of the self-sputtering yield is also presented for some selected normalized energies. read less M. G. Urazaliev, M. E. Stupak, and V. Popov, “Structure and Energy of Symmetric Tilt Boundaries with the 〈110〉 Axis in Ni and the Energy of Formation of Vacancies in Grain Boundaries,” Physics of Metals and Metallography. 2021. link Times cited: 4 W. Ouyang, W. Lai, J. Li, J.-bo Liu, and B.-xin Liu, “Atomic Simulations of U-Mo under Irradiation: A New Angular Dependent Potential,” Metals. 2021. link Times cited: 4 Abstract: Uranium-Molybdenum alloy has been a promising option in the … read more Abstract: Uranium-Molybdenum alloy has been a promising option in the production of metallic nuclear fuels, where the introduction of Molybdenum enhances mechanical properties, corrosion resistance, and dimensional stability of fuel components. Meanwhile, few potential options for molecular dynamics simulations of U and its alloys have been reported due to the difficulty in the description of the directional effects within atomic interactions, mainly induced by itinerant f-electron behaviors. In the present study, a new angular dependent potential formalism proposed by the author’s group has been further applied to the description of the U-Mo systems, which has achieved a moderately well reproduction of macroscopic properties such as lattice constants and elastic constants of reference phases. Moreover, the potential has been further improved to more accurately describe the threshold displacement energy surface at intermediate and short atomic distances. Simulations of primary radiation damage in solid solutions of the U-Mo system have also been carried out and an uplift in the residual defect population has been observed when the Mo content decreases to around 5 wt.%, which corroborates the negative role of local Mo depletion in mitigation of irradiation damage and consequent swelling behavior. read less L. Jiang et al., “Irradiation‐Induced Extremes Create Hierarchical Face‐/Body‐Centered‐Cubic Phases in Nanostructured High Entropy Alloys,” Advanced Materials. 2020. link Times cited: 18 Abstract: A nanoscale hierarchical dual‐phase structure is reported to… read more Abstract: A nanoscale hierarchical dual‐phase structure is reported to form in a nanocrystalline NiFeCoCrCu high‐entropy‐alloy (HEA) film via ion irradiation. Under the extreme energy deposition and consequent thermal energy dissipation induced by energetic particles, a fundamentally new phenomenon is revealed, in which the original single‐phase face‐centered‐cubic (FCC) structure partially transforms into alternating nanometer layers of a body‐centered‐cubic (BCC) structure. The orientation relationship follows the Nishiyama–Wasser‐man relationship, that is, (011)BCC \|\| ( 1¯1¯1)FCC and [100]BCC \|\| [ 11¯0]FCC. Simulation results indicate that Cr, as a BCC stabilizing element, exhibits a tendency to segregate to the stacking faults (SFs). Furthermore, the high densities of SFs and twin boundaries in each nanocrystalline grain serve to accelerate the nucleation and growth of the BCC phase during irradiation. By adjusting the irradiation parameters, desired thicknesses of the FCC and BCC phases in the laminates can be achieved. This work demonstrates the controlled formation of an attractive dual‐phase nanolaminate structure under ion irradiation and provides a strategy for designing new derivate structures of HEAs. read less “Impulsive generation of 〈100〉 dislocation loops in BCC iron,” Modelling and Simulation in Materials Science and Engineering. 2020. link Times cited: 2 Abstract: The conditions for the formation of 〈100〉 dislocation loops … read more Abstract: The conditions for the formation of 〈100〉 dislocation loops in body-centered cubic (BCC) iron were investigated via molecular dynamics simulations using a simplified model intended to mimic conditions in high energy collision cascades, focusing on the possible coherent displacement of atoms at the boundary of a subcascade. We report on the formation of 〈100〉 dislocation loops due to the fast displacement of a few hundred atoms with a coherent acceleration, in agreement with previous results for much larger cascade simulations. We analyze in detail the resulting atomic velocities and pressures, and find that they cannot be described within the usual formalism for a shock regime, since the pressure pulse only lasts less than 1 ps and does not match expected values from a Hugoniot shock. Our simulations include two interatomic potentials: Mendelev, which is extensively used for radiation damage simulations, and Ackland, which has been used for shock simulations because it can reproduce the experimentally observed transition from BCC to hexagonal close-packed structure at around 25 GPa, at high deformation rates. They both show similar evolution of defects, also indicating departure from a shock regime which is extremely different for these potentials. read less J. Byggmastar, A. Hamedani, K. Nordlund, and F. Djurabekova, “Machine-learning interatomic potential for radiation damage and defects in tungsten,” Physical Review B. 2019. link Times cited: 58 Abstract: We introduce a machine-learning interatomic potential for tu… read more Abstract: We introduce a machine-learning interatomic potential for tungsten using the Gaussian Approximation Potential framework. We specifically focus on properties relevant for simulations of radiation-induced collision cascades and the damage they produce, including a realistic repulsive potential for the short-range many-body cascade dynamics and a good description of the liquid phase. Furthermore, the potential accurately reproduces surface properties and the energetics of vacancy and self-interstitial clusters, which have been long-standing deficiencies of existing potentials. The potential enables molecular dynamics simulations of radiation damage in tungsten with unprecedented accuracy. read less 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 J. Byggmästar, F. Granberg, and K. Nordlund, “Effects of the short-range repulsive potential on cascade damage in iron,” Journal of Nuclear Materials. 2018. link Times cited: 52 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 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
Funding	Funder: Basic Energy Sciences Funder: Fonds Québécois de la Recherche sur la Nature et les Technologies Funder: Purdue University

Short KIM ID The unique KIM identifier code.	MO_103383163946_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_StollerTammBeland_2016_Ni__MO_103383163946_000
DOI	10.25950/442baec7 https://doi.org/10.25950/442baec7 https://commons.datacite.org/doi.org/10.25950/442baec7
KIM Item Type Specifies whether this is a Portable Model (software implementation of an interatomic model); Portable Model with parameter file (parameter file to be read in by a Model Driver); Model Driver (software implementation of an interatomic model that reads in parameters).	Portable Model using Model Driver EAM_Dynamo__MD_120291908751_005
Driver	EAM_Dynamo__MD_120291908751_005
KIM API Version	2.2
Potential Type	eam

Verification Check Dashboard

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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
B The letter grade B was assigned because the normalized error in the computation was 1.13662e-08 compared with a machine precision of 2.22045e-16. The letter grade was based on 'score=log10(error/eps)', with ranges A=[0, 7.5], B=(7.5, 10.0], C=(10.0, 12.5], D=(12.5, 15.0), F>15.0. 'A' is the best grade, and 'F' indicates failure.	vc-forces-numerical-derivative	consistency	Forces computed by the model agree with numerical derivatives of the energy; see full description.	Results	Files
P The model is C^1 continuous. This means that the model has continuous energy and continuous first derivative.	vc-dimer-continuity-c1	informational	The energy versus separation relation of a pair of atoms is C1 continuous (i.e. the function and its first derivative are continuous); see full description.	Results	Files
P Model energy and forces are invariant with respect to rigid-body motion (translation and rotation) for all configurations the model was able to compute.	vc-objectivity	informational	Total energy is unchanged and forces transform correctly under rigid-body translation and rotation; see full description.	Results	Files
P Model energy has inversion symmetry for all configurations the model was able to compute.	vc-inversion-symmetry	informational	Total energy is unchanged and forces change sign when inverting a configuration through the origin; see full description.	Results	Files
P No memory leak detected.	vc-memory-leak	informational	The model code does not have memory leaks (i.e. it releases all allocated memory at the end); see full description.	Results	Files
P All threads give identical results for tested case. Model appears to be thread-safe.	vc-thread-safe	mandatory	The model returns the same energy and forces when computed in serial and when using parallel threads for a set of configurations. Note that this is not a guarantee of thread safety; see full description.	Results	Files
P Unit conversion successful	vc-unit-conversion	mandatory	The model is able to correctly convert its energy and/or forces to different unit sets; see full description.	Results	Files

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

Species: 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: 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: 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: 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: 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

Cubic Crystal Basic Properties Table

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 Ni v004	view	10473
Cohesive energy versus lattice constant curve for diamond Ni v004	view	10213
Cohesive energy versus lattice constant curve for fcc Ni v004	view	7847
Cohesive energy versus lattice constant curve for sc Ni v004	view	7897

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 Ni at zero temperature v006	view	17057
Elastic constants for fcc Ni at zero temperature v006	view	16669
Elastic constants for sc Ni at zero temperature v006	view	23332

EquilibriumCrystalStructure__TD_457028483760_002

Equilibrium structure and energy for a crystal structure at zero temperature and pressure v002

Creators:
Contributor: ilia
Publication Year: 2024
DOI: https://doi.org/10.25950/2f2c4ad3

Computes the equilibrium crystal structure and energy for an arbitrary crystal at zero temperature and applied stress by performing symmetry-constrained relaxation. The crystal structure is specified using the AFLOW prototype designation. Multiple sets of free parameters corresponding to the crystal prototype may be specified as initial guesses for structure optimization. No guarantee is made regarding the stability of computed equilibria, nor that any are the ground state.

Test	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Equilibrium crystal structure and energy for Ni in AFLOW crystal prototype A_cF4_225_a v002	view	92983
Equilibrium crystal structure and energy for Ni in AFLOW crystal prototype A_cI2_229_a v002	view	57054
Equilibrium crystal structure and energy for Ni in AFLOW crystal prototype A_hP2_194_c v002	view	45752

GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle__TD_410381120771_002

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.

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 112 symmetric tilt grain boundary in fcc Ni v000		view	60906883

GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle__TD_410381120771_003

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

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

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

Test	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Relaxed energy as a function of tilt angle for a 100 symmetric tilt grain boundary in fcc Ni v001	view	12025513
Relaxed energy as a function of tilt angle for a 110 symmetric tilt grain boundary in fcc Ni v001	view	24076959
Relaxed energy as a function of tilt angle for a 111 symmetric tilt grain boundary in fcc Ni v001	view	21136802

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 Ni v007	view	10563
Equilibrium zero-temperature lattice constant for diamond Ni v007	view	11070
Equilibrium zero-temperature lattice constant for fcc Ni v007	view	6038
Equilibrium zero-temperature lattice constant for sc Ni v007	view	6448

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 Ni v005		view	122037

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	997193

PhononDispersionCurve__TD_530195868545_004

Phonon dispersion relations for an fcc lattice v004

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

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

Test	Test Results	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Phonon dispersion relations for fcc Ni v004		view	129498

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	13544970

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	120187

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	517626

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	1547871

Errors

ElasticConstantsCubic__TD_011862047401_006

Test	Error Categories	Link to Error page
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 Ni at zero temperature v004	other	view

PhononDispersionCurve__TD_530195868545_004

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

SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004

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

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Ni_v6_2.0.eam
kimprovenance.edn
kimspec.edn

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Data used in fitting:
The articles cited below are vague as to what specific quantities were used in the fitting process. They state that, “These potentials are well fitted to basic material properties such as lattice constants, elastic constants, bulk moduli, vacancy formation energies, sublimation energies, and heats of solution.”

EAM_Dynamo_StollerTammBeland_2016_Ni__MO_103383163946_000

Verification Check Dashboard

Visualizers (in-page)

BCC Lattice Constant

Cohesive Energy Graph

Diamond Lattice Constant

Dislocation Core Energies

FCC Elastic Constants

FCC Lattice Constant

FCC Stacking Fault Energies

FCC Surface Energies

SC Lattice Constant

Cubic Crystal Basic Properties Table

Tests

Errors

Files

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