Finnis-Sinclair potential  (LAMMPS cubic hermite tabulation) for the V-Fe system developed by Mendelev et al. (2007) v005

Won-Joon Sun; Mikhail I. Mendelev; Seungwu Han; Graeme J. Ackland; David J. Srolovitz

doi:10.25950/8b792449

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EAM_Dynamo_MendelevHanSon_2007_VFe__MO_249706810527_005

There is a newer version of this item. See EAM_Dynamo_MendelevHanSon_2007_VFe__MO_249706810527_006

Interatomic potential for Iron (Fe), Vanadium (V).
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Title A single sentence description.	Finnis-Sinclair potential (LAMMPS cubic hermite tabulation) for the V-Fe system developed by Mendelev et al. (2007) v005
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.	We introduced an electronic structure embedding approach to improve the description of the point defects in first-principles calculations, by including the semicore electrons in some V atoms (those near the interstitial where the semicore levels are broadened) but not those further from the point defect. This enables us to combine good accuracy for the defect within large supercells and to expand the data set of first-principles point defect calculations in vanadium with and without small amounts of iron. Based on these data, previous first-principles work, and new calculations on the alloy liquid, we fitted an interatomic potential for the V-Fe system which describes the important configurations likely to arise when such alloys are exposed to radiation. This potential is in a form suitable for molecular dynamics (MD) simulations of large systems. Using the potential, we have calculated the migration barriers of vacancies in the presence of iron, showing that these are broadly similar. On the other hand, MD simulations show that V self-diffusion at high temperatures and Fe diffusion are greatly enhanced by the presence of interstitials.
Species The supported atomic species.	Fe, V
Disclaimer A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.	The potential was developed to simulate radiation damage in V with small additions of Fe.
Content Origin	http://www.ctcms.nist.gov/potentials/Fe.html

Contributor	Mikhail I. Mendelev
Maintainer	Mikhail I. Mendelev
Developer	Won-Joon Sun Mikhail I. Mendelev Seungwu Han Graeme J. Ackland David J. Srolovitz
Published on KIM	2018
How to Cite	Click here to download this citation in BibTeX format.
Citations This panel presents information regarding the papers that have cited the interatomic potential (IP) whose page you are on. The OpenKIM machine learning based Deep Citation framework is used to determine whether the citing article actually used the IP in computations (denoted by "USED") or only provides it as a background citation (denoted by "NOT USED"). For more details on Deep Citation and how to work with this panel, click the documentation link at the top of the panel. The word cloud to the right is generated from the abstracts of IP principle source(s) (given below in "How to Cite") and the citing articles that were determined to have used the IP in order to provide users with a quick sense of the types of physical phenomena to which this IP is applied. The bar chart shows the number of articles that cited the IP per year. Each bar is divided into green (articles that USED the IP) and blue (articles that did NOT USE the IP). 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See the Deep Citation documentation for more information. 55 Citations (43 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 . 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 K. Zolnikov, D. Kryzhevich, and A. Korchuganov, “Regularities of Structural Rearrangements in Single- and Bicrystals Near the Contact Zone,” Springer Tracts in Mechanical Engineering. 2020. link Times cited: 0 D. Xu, Z. Wang, T.-Y. Chang, and F. Chen, “Inverted core–shell potential energy landscape of icosahedral clusters in deeply undercooled metallic liquids and glasses and its effect on the glass forming ability of bcc and fcc metals,” Journal of Physics: Condensed Matter. 2020. link Times cited: 6 Abstract: Current understanding of the origin of icosahedral clusters … read more Abstract: Current understanding of the origin of icosahedral clusters or icosahedral short-range ordering in undercooled metallic liquids or glasses is based on Frank’s consideration of an isolated icosahedron whose core has lower potential energy than the shell. Using large scale atomistic simulations and statistical analysis of several bcc (body-centered-cubic) and fcc (face-centered-cubic) metals, here we show that the shells of icosahedrons spontaneously formed inside deeply undercooled metallic liquids or glasses in fact have lower (averaged) potential energy than the cores. The shell potential energy deficiency occurs only to the icosahedral clusters but not to the equilibrium-crystal clusters, and, for icosahedral clusters, this deficiency grows with decreasing temperature. Compared with fcc metals, bcc metals exhibit greater potential energy deficiency on the icosahedral shells and produce significantly more icosahedral clusters upon liquid quenching, which explains the higher tendency of bcc metals to be vitrified observed in ultrafast cooling experiments. Inspecting the potential energy deficiency on the icosahedral shells through computation provides a new avenue to the search for amorphous metals (i.e. metallic glasses) with high glass forming ability and processability. read less D. Xu, Z. Wang, J. S. Saini, and F. Chen, “Anomalous self-diffusion, structural and energy relaxations and temporal scaling laws in pure tantalum and pure vanadium metallic glasses,” Journal of Applied Physics. 2019. link Times cited: 1 Abstract: While most studies have considered diffusion in metallic gla… read more Abstract: While most studies have considered diffusion in metallic glasses (MGs) to be normal, with a temporally asymptotic diffusivity at a given temperature (T), we report that the diffusion is anomalous and should be described as subdiffusion in pure Ta and pure V MGs—two examples chosen here because of chemical simplicity, fast relaxation, and minimal ambiguity. The diffusivity at a constant T (below the glass transition temperature) drops continuously with time t according to a negative power law instead of the commonly assumed exponential decay. To understand this, we trace the dynamic evolution of potential energy (Ep) and icosahedral short-range ordering (fico) of the system. We find that at large t, fico increases linearly with ln(t), causing Ep to decrease linearly with ln(t), with a remarkably simple linear correlation between fico and Ep. Based on Ep, we infer a continuously increasing effective migration energy barrier, also scaling linearly with ln(t), which perfectly recovers the negative power law time-dependence of diffusivity. The finding of anomalous diffusion and its origin in the fast-relaxing MGs calls out the need to distinguish potentially anomalous diffusion from normal diffusion in MGs, which is critical in disentangling time and temperature in experimental data and developing a robust theory for diffusion in MGs. The temporal scaling laws for diffusivity and structural and energy relaxations reported here may find their validity in other MGs and aid future theory development. In addition, we also discuss the effect of sample thermal history on the time-dependent diffusivity and how to prevent confusion caused by such effect.While most studies have considered diffusion in metallic glasses (MGs) to be normal, with a temporally asymptotic diffusivity at a given temperature (T), we report that the diffusion is anomalous and should be described as subdiffusion in pure Ta and pure V MGs—two examples chosen here because of chemical simplicity, fast relaxation, and minimal ambiguity. The diffusivity at a constant T (below the glass transition temperature) drops continuously with time t according to a negative power law instead of the commonly assumed exponential decay. To understand this, we trace the dynamic evolution of potential energy (Ep) and icosahedral short-range ordering (fico) of the system. We find that at large t, fico increases linearly with ln(t), causing Ep to decrease linearly with ln(t), with a remarkably simple linear correlation between fico and Ep. Based on Ep, we infer a continuously increasing effective migration energy barrier, also scaling linearly with ln(t), which perfectly recovers the negative power law t... read less K. Zolnikov, D. Kryzhevich, and A. Korchuganov, “Structural Transformations in the Grain Boundary Region of Nanocrystalline Metals Under Mechanical Loading,” Russian Physics Journal. 2019. link Times cited: 10 M. Zhang et al., “MD Simulations and first principles to evaluate the role of binary Fe–V alloys layer on the radiation resistance in the alpha-iron,” Molecular Simulation. 2018. link Times cited: 2 Abstract: ABSTRACT Radiation damage in reactor materials caused by the… read more Abstract: ABSTRACT Radiation damage in reactor materials caused by the collision of the fast neutrons has a great impact on the reliability and safety of nuclear reactors. The element vanadium has attracted interest in many fields due to its advantageous properties in alloys. Thus, molecular dynamics simulation (MD) and first-principles calculation have been executed here to explore the radiation-resistant properties of five materials adding a layer in the bulk (pure iron and four types of Fe–V alloys containing 10%-40% V). The following results were inferred from these simulations. Firstly, the number of Frenkel pairs (FPs) at the stable quenching stage in the bulk decreases when the Fe–V alloy is added as an anti-radiation layer to the bulk. These benefits are evident for the Fe80V20 and alloy layers with more vanadium. The main reason is that the Fe–V binding energy is greater than the Fe-Fe binding energy, which can make the Primary Knock-On atom (PKA) lose more energy at the Fe–V alloy layer. Secondly, the average value of point-defect, cluster and defect clustered fractions in the bulk of Fe–V alloy is smaller than that in the pure iron at the stable quenching stage, especially for the Fe80V20 alloy. read less D. Xu and F. Chen, “Continuously variable atomic structure in monatomic metallic glasses through active icosahedral dynamics below glass transition temperature,” Journal of Applied Physics. 2018. link Times cited: 7 Abstract: As a ubiquitous structural feature in metallic glasses, icos… read more Abstract: As a ubiquitous structural feature in metallic glasses, icosahedral clusters are known to be arrested below the glass transition temperature (Tg), and correspondingly, the atomic structure of a solid metallic glass is generally fixed, even though interatomic spacing varies slightly with temperature. Here, we report our discovery from large molecular dynamics simulations that icosahedral clusters in monoatomic metallic glasses (e.g., Ta, V) are capable of adapting their population and geometry to changing temperature in a wide range spanning more than 1000° below Tg. This enables variation of the atomic structure of the metallic glasses directly in the solid state and provides an opportunity to tailor the materials' performance in functional devices, despite precautions needed to avoid undesired crystallization. The surprising discovery of active icosahedral dynamics far below Tg has important implications for the physical understanding of glassy metallic systems.As a ubiquitous structural feature in metallic glasses, icosahedral clusters are known to be arrested below the glass transition temperature (Tg), and correspondingly, the atomic structure of a solid metallic glass is generally fixed, even though interatomic spacing varies slightly with temperature. Here, we report our discovery from large molecular dynamics simulations that icosahedral clusters in monoatomic metallic glasses (e.g., Ta, V) are capable of adapting their population and geometry to changing temperature in a wide range spanning more than 1000° below Tg. This enables variation of the atomic structure of the metallic glasses directly in the solid state and provides an opportunity to tailor the materials' performance in functional devices, despite precautions needed to avoid undesired crystallization. The surprising discovery of active icosahedral dynamics far below Tg has important implications for the physical understanding of glassy metallic systems. read less X. Zhu, C. Wang, N. Hu, W. Hu, W. Duan, and L. Yang, “Irradiation damage of helium-accumulated vanadium: atomic simulations,” RSC Advances. 2016. link Times cited: 2 Abstract: Molecular dynamics simulations have been implemented to gain… read more Abstract: Molecular dynamics simulations have been implemented to gain insight into the displacement cascades in vanadium containing substitutional He atoms with several different concentrations from 0.2 to 1.0 at%. The dependence of displacement cascades on the irradiation temperature (300 and 600 K) and energy of the primary knock-on atom (from 5 to 40 keV) have been analysed. It was shown that the number of Frenkel pairs increases with the increase of the energy of the primary knock-on atom. The increasing rate of the number of Frenkel pairs at 600 K is lower than that at 300 K. The predominant attention has been focused on the formation of He-vacancy clusters. The obtained results show that the number of He-vacancy clusters increases with the increase in He concentration and the energy of the primary knock-on atom. The largest size of He-vacancy is independent on the energy of the primary knock-on atom and the irradiation temperature at low He concentrations. The configurations of small He-vacancy clusters are different from those in iron. The He atoms in He-vacancy clusters prefer to occupy the tetrahedral interstitial sites rather than the octahedral interstitial sites. read less A. Ojha, H. Sehitoglu, L. Patriarca, and H. Maier, “Twin migration in Fe-based bcc crystals: theory and experiments,” Philosophical Magazine. 2014. link Times cited: 33 Abstract: We establish an overall energy expression to determine the t… read more Abstract: We establish an overall energy expression to determine the twin migration stress in bcc metals. Twin migration succeeds twin nucleation often after a load drop, and a model to establish twin migration stress is of paramount importance. We compute the planar fault energy barriers and determine the elastic energies of twinning dislocations including the role of residual dislocations (br) and twin intersection types such as 1 1 0, 1 1 3 and 2 1 0. The energy expression derived provides the twin migration stress in relation to the twin nucleation stress with a ratio of 0.5–0.8 depending on the resultant residual burgers vector and the intersection types. Utilizing digital image correlation, it was possible to differentiate the twin nucleation and twin advancement events experimentally, and transmission electron microscopy observations provided further support to the modelling efforts. Overall, the methodology developed provides an enhanced understanding of twin progression in bcc metals, and most importantly the proposed model does not rely on empirical constants. We utilize Fe-50at.%Cr in our experiments, and subsequently predict the twin migration stress for pure Fe, and Fe-3at.%V from the literature showing excellent agreement with experiments. read less S. Yazdani, M. Mesbah, and V. Vitry, “Molecular Dynamics Simulation of the Interaction between Dislocations and Iron–Vanadium Precipitates in Alpha Iron: Effect of Chemical Composition,” Crystals. 2023. link Times cited: 2 Abstract: In this study, molecular dynamics simulations were employed … read more Abstract: In this study, molecular dynamics simulations were employed to study the interaction between dislocations with Fe-V precipitate with different vanadium concentrations. Increasing the vanadium concentration in the precipitate results in a strong interaction between the dislocations and the precipitate, and the dislocation line bows out more as a result of increasing the energy of the dislocation line, and the critical stress needed for depinning the dislocations increases. However, at a low vanadium concentration (1:3 atomic ratio) the dislocations cut through the precipitate without changing the speed. An increasing vanadium concentration not only affects the dislocation shape and movement speed, but also affects the configuration of the junction between the a/2[111] and a/2[100] dislocations, and the void formation after the cutting process. The formation of strong junctions and a high number of voids locks the a/2[111] dislocation motion, and increases the strength of the alloy. The results of the radial distribution function before and after the cutting process show that the structure of the precipitate changes from crystalline to amorphous, and the degree of amorphization decreases with an increasing vanadium concentration. read less X. Hu, L. Yang, X. Wei, H. Wang, and G. Fu, “Molecular Dynamics Simulation on Nanoindentation of M50 Bearing Steel,” Materials. 2023. link Times cited: 0 Abstract: M50 bearing steel has great potential for applications in th… read more Abstract: M50 bearing steel has great potential for applications in the field of aerospace engineering, as it exhibits outstanding mechanical and physical properties. From a microscopic point of view, bearing wear originates from the microscopic region of the contact interface, which usually only contains hundreds or even several atomic layers. However, the existing researches seldom study the wear of M50 bearing steel on the microscopic scale. This study explored the atomic-scale modeling method of M50 bearing steel. Then molecular dynamics simulations of nanoindentation on the M50 bearing steel model were carried out to study the size effect of the mechanical behaviors. The simulation results show that with the change in the radius of the diamond indenter in the nanoindentation simulation, the calculated nanohardness decreases. According to the size effect, when the indentation radius is 200 nm, the hardness obtained by the simulation is about 9.26 GPa, and that of the M50 sample measured by the nanoindentation is 10.4 GPa. Then nanoindentation simulations were carried out at different temperatures. The main bearings of aero-engines generally work at 300–500 degrees Celsius. When the simulated temperature was increased from 300 K to 800 K, the hardness of the model decreased by 15%, and the model was more prone to plastic deformation. In this study, a new molecular dynamics modeling method for M50 bearing steel was proposed, and then nanoindentation simulation was carried out, and the nanoindentation experiment verified the correctness of the model. These results are beneficial to the basic understanding of the mechanical performance of M50 bearing steel. read less X. Li, W. Zhang, and L. Miao, “Research on diffusion wear mechanism of WC tool cutting Al2024 based on MD,” The International Journal of Advanced Manufacturing Technology. 2023. link Times cited: 0 D. Kryzhevich, A. Korchuganov, and K. Zolnikov, “Role of excess atomic volume in crack growth in bcc iron,” Results in Physics. 2022. link Times cited: 0 X. Zhang, Y. Deng, J. Chen, and W. Hu, “Study on the effect of non-centrosymmetric orientation in shocked and ramp compressed α iron,” Materials Today Communications. 2021. link Times cited: 1 D. Kryzhevich, A. Korchuganov, and K. Zolnikov, “Effect of Excess Atomic Volume on Crack Evolution in a Deformed Iron Single Crystal,” Materials. 2021. link Times cited: 1 Abstract: This paper presents a molecular dynamics study of how the lo… read more Abstract: This paper presents a molecular dynamics study of how the localization and transfer of excess atomic volume by structural defects affects the evolution and self-healing of nanosized cracks in bcc iron single crystals under different mechanical loading conditions at room temperature. It is shown that deformation is initially accompanied by a local growth of the atomic volume at the crack tips. The crack growth behavior depends on whether the excess atomic volume can be transferred by structural defects from the crack tips to the free surface or other interfaces. If an edge crack is oriented with respect to the loading direction so that dislocations are not emitted from its tip or only twins are emitted, then the sample undergoes a brittle-ductile fracture. The transfer of the excess atomic volume by dislocations from the crack tips prevents the opening of edge cracks and is an effective healing mechanism for nanocracks in a mechanically loaded material. read less W. Choi et al., “Computational design of V-CoCrFeMnNi high-entropy alloys: An atomistic simulation study,” Calphad-computer Coupling of Phase Diagrams and Thermochemistry. 2021. link Times cited: 12 H. Chen 陈 et al., “Modification of short-range repulsive interactions in ReaxFF reactive force field for Fe–Ni–Al alloy,” Chinese Physics B. 2021. link Times cited: 1 Abstract: The short-range repulsive interactions of any force field mu… read more Abstract: The short-range repulsive interactions of any force field must be modified to be applicable for high energy atomic collisions because of extremely far from equilibrium state when used in molecular dynamics (MD) simulations. In this work, the short-range repulsive interaction of a reactive force field (ReaxFF), describing Fe–Ni–Al alloy system, is well modified by adding a tabulated function form based on Ziegler–Biersack–Littmark (ZBL) potential. The modified interaction covers three ranges, including short range, smooth range, and primordial range. The short range is totally predominated by ZBL potential. The primordial range means the interactions in this range is the as-is ReaxFF with no changes. The smooth range links the short-range ZBL and primordial-range ReaxFF potentials with a taper function. Both energies and forces are guaranteed to be continuous, and qualified to the consistent requirement in LAMMPS. This modified force field is applicable for simulations of energetic particle bombardments and reproducing point defects' booming and recombination effectively. read less K. Krylova, I. Lobzenko, A. Semenov, A. Kudreyko, and S. Dmitriev, “Spherically localized discrete breathers in bcc metals V and Nb,” Computational Materials Science. 2020. link Times cited: 22 D. S. Kryzhevich, K. Zolnikov, and A. Korchuganov, “Peculiarities of grain boundary migration in vanadium crystal under shear loading,” Journal of Physics: Conference Series. 2019. link Times cited: 0 Abstract: The atomic mechanisms of migration of the symmetric tilt gra… read more Abstract: The atomic mechanisms of migration of the symmetric tilt grain boundaries in V crystallites under shear loading are studied. The calculations were carried out on the basis of molecular-dynamics method using many-body potentials of interatomic interaction. It is shown that the migration rate of the grain boundaries depends on the misorientation angle and the rate of shear loading. The movement of the grain boundaries has jump-like character, due to jump-like growth and decrease of stresses initiated by shear loading. It is revealed that migration of grain boundaries is realized by a certain sequence of rearrangement of grain atomic planes adjacent to the grain boundary. These planes are by turns rearranged into the structure of the atomic planes of the grain boundary until they are adjusted to the lattice of another grain. read less Y. Wang, J. Ding, S. Huang, J. Zhao, and Y. Wang, “Mesoscale modeling of irradiation damage evolution in bcc iron and vanadium: A comparative study,” Fusion Engineering and Design. 2018. link Times cited: 7 A. Korchuganov, D. S. Kryzhevich, and K. Zolnikov, “Features of plasticity nucleation in deformed vanadium crystallite under irradiation,” Journal of Physics: Conference Series. 2018. link Times cited: 0 Abstract: Molecular dynamics simulation of the defect structure nuclea… read more Abstract: Molecular dynamics simulation of the defect structure nucleation in deformed vanadium crystallites under irradiation was carried out taking into account their internal structure. The crystallites studied contained grain boundaries of different types. The behavior of crystallites deformed to values close to the limit of elasticity under irradiation was simulated by the generation of atomic displacement cascades. The energy of the primary knock-on atoms which generated atomic displacement cascades was 5 keV. It was found that atomic displacement cascades in elastically deformed crystallites can lead not only to the formation of radiation defects, but also cause plasticity. It is shown that the nucleation of plasticity in crystallite is associated with elastic waves. These waves are formed in the region of atomic displacement cascade development. Their generation is due to the high-speed thermal expansion of the region in which atomic displacement cascade develops. read less J. Li, W.-qing Meng, K. Dong, X.-ming Zhang, and W. Zhao, “Numerical Analysis of Solid-Liquid Two-Phase Abrasive Flow in Microcutting Polycrystalline Materials Based on Molecular Dynamics,” International Journal of Precision Engineering and Manufacturing. 2018. link Times cited: 14 D. Kryzhevich, K. Zolnikov, and A. Korchuganov, “PECULIARITIES OF PLASTIC DEFORMATION NUCLEATION IN NANOCRYSTALLINE VANADIUM UNDER SHEAR LOADING,” Perspektivnye materialy s ierarkhicheskoy strukturoy dlya novykh tekhnologiy i nadezhnykh konstruktsiy» i «Khimiya nefti i gaza» v ramkakh Mezhdunarodnogo simpoziuma «Ierarkhicheskie materialy: razrabotka i prilozheniya dlya novykh tekhnologiy i nadezhnykh konstruktsiy. 2018. link Times cited: 0 J. Li, W.-qing Meng, K. Dong, X.-M. Zhang, and W. Zhao, “Numerical Analysis of Solid-Liquid Two-Phase Abrasive Flow in Microcutting Polycrystalline Materials Based on Molecular Dynamics,” International Journal of Precision Engineering and Manufacturing. 2018. link Times cited: 1 D. Kryzhevich, K. Zolnikov, and A. Korchuganov, “Atomic rearrangements at migration of symmetric tilt grain boundaries in vanadium,” Computational Materials Science. 2018. link Times cited: 28 A. Kohnert, M. Cusentino, and B. Wirth, “Molecular statics calculations of the biases and point defect capture volumes of small cavities,” Journal of Nuclear Materials. 2018. link Times cited: 16 A. Boev, D. Aksyonov, A. Kartamyshev, V. Maksimenko, I. Nelasov, and A. Lipnitskii, “Interaction of Ti and Cr atoms with point defects in bcc vanadium: A DFT study,” Journal of Nuclear Materials. 2017. link Times cited: 23 J. Fu, X. Li, B. Johansson, and J. Zhao, “Improved Finnis-Sinclair potential for vanadium-rich V–Ti–Cr ternary alloys,” Journal of Alloys and Compounds. 2017. link Times cited: 13 Y. Wu, R.-B. Li, J. Xiao, and Y. Jiang, “Crystallization in Supercooled BCC-Vanadium, HCP-Zinc and FCC-Aluminum.” 2015. link Times cited: 0 R. Murzaev, A. Kistanov, V. Dubinko, D. Terentyev, and S. Dmitriev, “Moving discrete breathers in bcc metals V, Fe and W,” Computational Materials Science. 2015. link Times cited: 43 H. Zhang et al., “Enhanced radiation tolerance of nanochannel V films through defects release,” Nuclear Instruments & Methods in Physics Research Section B-beam Interactions With Materials and Atoms. 2014. link Times cited: 17 C. Zhang, P. Zhang, R. Li, J. Zhao, and C. Dong, “Stability and migration of vacancy in V-4Cr-4Ti alloy: Effects of Al, Si, Y trace elements,” Journal of Nuclear Materials. 2013. link Times cited: 17 M. Rajagopalan, M. Tschopp, and K. Solanki, “Grain Boundary Segregation of Interstitial and Substitutional Impurity Atoms in Alpha-Iron,” JOM. 2013. link Times cited: 81 H. Xu, Y. Osetsky, and R. Stoller, “Cascade annealing simulations of bcc iron using object kinetic Monte Carlo,” Journal of Nuclear Materials. 2012. link Times cited: 34 X.-Y. Liu, R. Hoagland, M. Demkowicz, M. Nastasi, and A. Misra, “The Influence of Lattice Misfit on the Atomic Structures and Defect Energetics of Face Centered Cubic–Body Centered Cubic Interfaces,” Journal of Engineering Materials and Technology-transactions of The Asme. 2012. link Times cited: 9 Abstract: Using “tunable” interatomic potentials, the lattice misfits … read more Abstract: Using “tunable” interatomic potentials, the lattice misfits for a fcc–bcc metal system have been varied in atomistic models, while keeping other properties essentially unchanged. The procedure and the fitting results of such tunable interatomic potentials for fcc–bcc systems are presented. Varying lattice misfits were found to significantly alter the atomic structure of fcc–bcc interfaces in Kurdjumov–Sachs crystallographic orientation. Defect formation energies at the interfaces were calculated. For vacancies, in general, high numbers of low energy sites are associated with high dislocation junction densities. For interstitials, the formation energies are all substantially below the bulk value, regardless of lattice misfits. These results are relevant to understanding the sink strength of interfaces with different atomic structures. read less D. E. Smirnova, S. Starikov, S. Starikov, V. Stegailov, and V. Stegailov, “Interatomic potential for uranium in a wide range of pressures and temperatures,” Journal of Physics: Condensed Matter. 2012. link Times cited: 3 Abstract: Using the force-matching method we develop an interatomic po… read more Abstract: Using the force-matching method we develop an interatomic potential that allows us to study the structure and properties of α-U, γ-U and liquid uranium. The potential is fitted to the forces, energies and stresses obtained from ab initio calculations. The model gives a good comparison with the experimental and ab initio data for the lattice constants of α-U and γ-U, the elastic constants, the room-temperature isotherm, the normal density isochore, the bond-angle distribution functions and the vacancy formation energies. The calculated melting line of uranium at pressures up to 80 GPa and the temperature of the α–γ transition at 3 GPa agree well with the experimental phase diagram of uranium. read less N. Oono, N. Nita, Y. Abe, Y. Satoh, and H. Matsui, “Effects of iron concentration on the microstructure of V–Fe alloys after low-dose neutron irradiation,” Journal of Nuclear Materials. 2011. link Times cited: 4 S.-G. Kim et al., “Semi-Empirical Potential Methods for Atomistic Simulations of Metals and Their Construction Procedures,” Journal of Engineering Materials and Technology-transactions of The Asme. 2009. link Times cited: 20 Abstract: General theory of semi-empirical potential methods including… read more Abstract: General theory of semi-empirical potential methods including embedded-atom method and modified-embedded-atom method (MEAM) is reviewed. The procedures to construct these potentials are also reviewed. A multi-objective optimization (MOO) procedure has been developed to construct MEAM potentials with minimal manual fitting. This procedure has been applied successfully to develop a new MEAM potential for magnesium. The MOO procedure is designed to optimally reproduce multiple target values that consist of important material properties obtained from experiments and first-principle calculations based on density-functional theory. The optimized target quantities include elastic constants, cohesive energies, surface energies, vacancy-formation energies, and the forces on atoms in a variety of structures. The accuracy of the present potential is assessed by computing several material properties of Mg including their thermal properties. We found that the new MEAM potential shows a significant improvement over previously published potentials, especially for the atomic forces and melting temperature calculations. read less M. Mendelev and Y. Mishin, “Molecular dynamics study of self-diffusion in bcc Fe,” Physical Review B. 2009. link Times cited: 99 Abstract: A semiempirical interatomic potential for Fe was used to cal… read more Abstract: A semiempirical interatomic potential for Fe was used to calculate the diffusivity in bcc Fe assuming the vacancy and interstitial mechanisms of self-diffusion. Point-defect concentrations and diffusivities were obtained directly from molecular dynamics (MD) simulations. It was found that self-diffusion in bcc Fe is controlled by the vacancy mechanism at all temperatures. This result is due to the fact that the equilibrium vacancy concentration is always much larger than the equilibrium interstitial concentration. The predominance of the equilibrium vacancy concentration over the interstitial concentration is explained by the lower vacancy-formation energy at low temperatures and high vacancy-formation entropy at high temperatures. The calculated diffusivity is in good agreement with experimental data. The MD simulations were also used to test the quasiharmonic (QH) approximation for point-defect calculations. It was found that the QH approximation can considerably underestimate variations in point-defect characteristics with temperature. read less O. Chirayutthanasak et al., “Universal function for grain boundary energies in bcc metals,” Scripta Materialia. 2024. link Times cited: 0 Y. Zhang, Z. Xiao, and X. Bai, “Effect of Cr Concentration on ½<111> to <100> Dislocation Loop Transformation in Fe-Cr alloys,” Journal of Nuclear Materials. 2021. link Times cited: 10 D. S. Kryzhevich, K. Zolnikov, and A. Korchuganov, “Atomic mechanisms of plasticity nucleation in nanocrystalline vanadium.” 2018. link Times cited: 0 R. Khanna and V. Sahajwalla, “Atomistic Simulations of Properties and Phenomena at High Temperatures.” 2014. link Times cited: 3 Y. Lei et al., “An Embedded-Atom Method Potential for studying the properties of Fe-Pb solid-liquid interface,” Journal of Nuclear Materials. 2022. link Times cited: 1 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 D. Lubyanoi, A. Markidonov, E. Pudov, V. Shakhmanov, E. Kuzin, and O. S. Semenova, “Efficient Technologies for Producing Cast Iron Billets and Products with Specified Properties and Microstructure,” IOP Conference Series: Materials Science and Engineering. 2021. link Times cited: 1 Abstract: The article discusses the use of resonant-pulsating refining… read more Abstract: The article discusses the use of resonant-pulsating refining technology in order to improve the quality of cast iron products. This technology is used in the cast iron production and cast iron mold induction. It is relatively simple and easily fits into existing production. The effectiveness of this technology is at the world’s best indicator level. The chemical composition and smelting modes of cast iron influences significantly on the microstructure of gray cast iron. The determining factors are the content of silicon in cast iron, carbon, manganese, titanium and vanadium. The carbon content affects significantly taking into account its content above 3.8%, since this content increases the content of large, ripe forms of graphite in cast iron. Titanium and vanadium also influence significantly on the microstructure of cast iron. These two elements, even in small amounts, affect the size and shape of graphite greatly. It also affects the amount of ferrite, perlite and cementite in the structure of cast iron. Vanadium also affects greatly the service life of cast iron products. read less A. Dutta, N. Gayathri, S. Neogy, and P. Mukherjee, “Microstructural characterisation of proton irradiated niobium using X-ray diffraction technique,” Philosophical Magazine. 2018. link Times cited: 11 Abstract: The microstructural parameters in pure Nb, irradiated with 5… read more Abstract: The microstructural parameters in pure Nb, irradiated with 5 MeV proton beam have been evaluated as a function of dose using X-ray diffraction line profile analysis. In order to assess the microstructural changes in the homogeneous region and in the peak damage region of the damage energy deposition profile, X-ray diffraction patterns have been collected using two different geometries (Bragg-Brentano and parallel beam geometries). Different X-ray line profile analysis like Williamson–Hall (W–H) analysis, modified W–H analysis, double-Voigt analysis, modified Rietveld technique and convolutional multiple whole profile fitting have been employed to extract the microstructural parameters like coherent domain size, microstrain within the domain, dislocation density and arrangement of dislocations. The coherent domain size decreases drastically along with increase in microstrain and dislocation density in the first dose for both the geometries. With increasing dose, a decreasing trend in microstrain associated with decrease in dislocation density is observed for both the geometries. This is attributed to the formation of defect clusters due to irradiation which with increasing dose collapse to dislocation loops to minimise the strain in the matrix. This is corroborated with the observation of black dots and loops in the TEM images. No significant difference is observed in the trend of microstructural parameters between the homogeneous and peak damage region of the damage profile. read less I. Adlakha and K. Solanki, “Atomic-scale investigation of triple junction role on defects binding energetics and structural stability in α-Fe,” Acta Materialia. 2016. link Times cited: 17 Y. Yang, S. Li, X. Ding, J. Sun, and E. Salje, “Interface Driven Pseudo‐Elasticity in a‐Fe Nanowires,” Advanced Functional Materials. 2016. link Times cited: 20 Abstract: Molecular dynamics simulations of bent [100] α‐Fe nanowires … read more Abstract: Molecular dynamics simulations of bent [100] α‐Fe nanowires show the nucleation of twins and nanoscale interfaces that lead to pseudo‐elasticity during loading/unloading cycles. The new type of interfaces along {110} stems from the accumulation of individual <111>/{112} twin boundaries and stores high interfacial energies. These nonconventional interfaces provide a large part of the driving force for shape recovery upon unloading, while the minimization of surface energy is no longer the dominant driving force. This new pseudo‐elastic effect is not much affected by surface roughness, and can be extended over a wide range of wire diameters, if the sample is seeded with conventional twin boundaries, which will transform to the desired {110} interfaces under bending. read less A. Ojha, H. Sehitoglu, L. Patriarca, and H. Maier, “Twin nucleation in Fe-based bcc alloys—modeling and experiments,” Modelling and Simulation in Materials Science and Engineering. 2014. link Times cited: 43 Abstract: We develop an analytical expression for twin nucleation stre… read more Abstract: We develop an analytical expression for twin nucleation stress in bcc metal and alloys considering generalized planar fault energy and the dislocations bounding the twin nucleus. We minimize the total energy to predict the twinning stress relying only on parameters that are obtained through atomistic calculations, thus excluding the need for any empirical constants. We validate the present approach by means of precise measurements of the onset of twinning in bcc Fe–50at% Cr single crystals showing excellent agreement. The experimental observations of the three activated slip systems of symmetric configuration in relation to the twinning mechanism are demonstrated via transmission electron microscopy techniques along with digital image correlation. We then confirm the validity of the model for Fe, Fe–25at% Ni and Fe–3at% V alloys compared with experiments from the literature to show general applicability. read less M. Mendelev and B. Bokstein, “Molecular dynamics study of self-diffusion in Zr,” Philosophical Magazine. 2010. link Times cited: 56 Abstract: We employed a recently developed semi-empirical Zr potential… read more Abstract: We employed a recently developed semi-empirical Zr potential to determine the diffusivities in hcp and bcc Zr via molecular dynamics simulation. The point defect concentration was determined directly from molecular dynamics (MD) simulation rather than from theoretical methods using T = 0 calculations. Our MD simulation indicates that the diffusion proceeds via the interstitial mechanism in hcp Zr, and both vacancy and interstitial mechanisms contribute to diffusivity in bcc Zr. The agreement with the experimental data is excellent for hcp Zr and rather good for bcc Zr at high temperatures, but there is considerable disagreement at low temperatures. read less A. T. Raji, S. Scandolo, R. Mazzarello, S. Nsengiyumva, M. Härting, and D. T. Britton, “Ab initio pseudopotential study of vacancies and self-interstitials in hcp titanium,” Philosophical Magazine. 2009. link Times cited: 48 Abstract: By means of an ab initio plane-wave pseudopotential method, … read more Abstract: By means of an ab initio plane-wave pseudopotential method, monovacancy, divacancy and self-interstitials in hcp titanium are investigated. The calculated monovacancy formation energy is 1.97 eV, which is in excellent agreement with other theoretical calculations, and agrees qualitatively with published experimental results. The relaxation of the atoms around a single vacancy is observed to be small. Two divacancy configurations, the in-plane and the off-plane, have also been shown to be equally stable. With regards to the interstitials, of the eight configurations studied, two (octahedral and basal octahedral) have relatively lower formation energies and are, thus, the most likely stable configurations. We find small energy differences between them, suggesting their possible co-existence. It is also observed that the tetrahedral configuration decays to a split dumbbell configuration, whereas both the basal tetrahedral and the basal pseudocrowdion interstitials decay to the basal octahedral configuration. Using the nudged elastic band method (NEB), we determine a possible minimum energy path (MEP) for the diffusion of self-interstitial titanium atoms from an octahedral site to the nearest octahedral site. The energy barrier for this migration mechanism is shown to be about 0.20 eV. read less J. Duan, “Computer modeling of diffusion in Ni-rich Ni3Al and composition dependence of diffusion in γ′ Ni3Al,” Journal of Physics: Condensed Matter. 2008. link Times cited: 7 Abstract: Atomistic simulations of diffusion in off-stoichiometric Ni-… read more Abstract: Atomistic simulations of diffusion in off-stoichiometric Ni-rich Ni3Al (Ni77Al23) at temperatures ranging from 1300 to 1550 K and comprehensive analysis of the composition dependence of Ni and Al diffusion in γ′ Ni3Al of three compositions, 73, 75 and 77 at.% Ni, are presented. The interatomic forces are described by Finnis–Sinclair type N-body potentials. The simulations reveal that Ni diffusion is dominated by Ni vacancy mechanisms; Al diffusion is via both the intrasublattice and antistructure bridge (ASB) mechanism in Ni77Al23 at the temperatures investigated. The presence of an extra 2% of antisite defects enhances diffusion of both Ni and Al at off-stoichiometric Ni-enriched Ni3Al via the vacancy–antisite interaction. The single vacancy diffusivity of Ni and Al in Ni3Al of three compositions, 73, 75 and 77 at.% Ni, at the above temperatures are corrected with thermal equilibrium concentration of point defects. The corrected Ni and Al diffusion data are in good agreement with available experimental data. The Ni diffusivity decreases with the Ni concentration, while Al diffusivity has a minimum at the stoichiometric composition in the simulated temperature range. read less V. A. Romanov, A. B. Sivak, P. A. Sivak, and V. M. Chernov, “EQUILIBRIUM AND DIFFUSION CHARACTERISTICS OF SELF-POINT DEFECTS IN VANADIUM,” Problems of Atomic Science and Technology, Ser. Thermonuclear Fusion. 2012. link Times cited: 5 Abstract: Ванадий и его жаропрочные малоактивируемые сплавы являются п… read more Abstract: Ванадий и его жаропрочные малоактивируемые сплавы являются перспективными конструкционными материалами для термоядерных и ядерных реакторов. Разработка таких сплавов сдерживается недостаточностью знаний о механизмах и характеристиках образования и эволюции собственных точечных дефектов (СТД): вакансий (Вак), собственных межузельных атомов (СМА), их кластеров. Существуют альтернативные модели, предсказывающие различные значения характеристик СТД в чистом ванадии и, как следствие, различное поведение микроструктуры под облучением. В настоящей работе для кристалла ванадия с помощью разработанного полуэмпирического потенциала межатомного взаимодействия методами компьютерного моделирования получены равновесные характеристики различных конфигураций СТД и температурные зависимости коэффициентов диффузии СТД в диапазоне 1200—2200 K для вакансии и 300—2000 K для СМА. Проведено сравнение экспериментальных данных с результатами теоретических расчётов. Предложена наиболее предпочтительная концептуальная модель кристалла ванадия, в основе которой лежат базисные свойства его СТД: энергия образования и миграции вакансии находится в пределах 2,6 ± 0,2 и 0,45 ± 0,05 эВ соответственно, наиболее вероятной стабильной конфигурацией СМА является гантель с энергией миграции 0,19 ± 0,03 эВ. read less J. Li, W.-qing Meng, K. Dong, X.-ming Zhang, and W. Zhao, “Study of Effect of Impacting Direction on Abrasive Nanometric Cutting Process with Molecular Dynamics,” Nanoscale Research Letters. 2018. link Times cited: 24
Funding	Not available

Short KIM ID The unique KIM identifier code.	MO_249706810527_005
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_MendelevHanSon_2007_VFe__MO_249706810527_005
DOI	10.25950/8b792449 https://doi.org/10.25950/8b792449 https://commons.datacite.org/doi.org/10.25950/8b792449
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	2.0
Potential Type	eam
Programming Language(s) The programming languages used in the code and the percentage of the code written in each one. "N/A" means "not applicable" and refers to model parameterizations which only include parameter tables and have no programming language.	N/A

Previous Version	EAM_Dynamo_MendelevHanSon_2007_VFe__MO_249706810527_004

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 1.95325e-07 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: Fe

Species: V

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: Fe

Species: V

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: Fe

Species: V

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: V

Species: Fe

FCC Lattice Constant

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

Species: Fe

Species: V

FCC Stacking Fault Energies

This bar chart plot shows the intrinsic and extrinsic stacking fault energies as well as the unstable stacking and unstable twinning energies for face-centered cubic (fcc) predicted by the current model (shown in blue) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

(No matching species)

FCC Surface Energies

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

(No matching species)

SC Lattice Constant

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

Species: V

Species: Fe

Cubic Crystal Basic Properties Table

Species: Fe

Species: V

Tests

Disclaimer From Model Developer

The potential was developed to simulate radiation damage in V with small additions of Fe.

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 Fe v004	view	14143
Cohesive energy versus lattice constant curve for bcc V v004	view	13815
Cohesive energy versus lattice constant curve for diamond Fe v004	view	22699
Cohesive energy versus lattice constant curve for diamond V v004	view	16712
Cohesive energy versus lattice constant curve for fcc Fe v004	view	13964
Cohesive energy versus lattice constant curve for fcc V v004	view	16565
Cohesive energy versus lattice constant curve for sc Fe v004	view	14093
Cohesive energy versus lattice constant curve for sc V v004	view	15755

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 Fe at zero temperature v006	view	2111
Elastic constants for bcc V at zero temperature v006	view	4127
Elastic constants for diamond V at zero temperature v001	view	7325
Elastic constants for fcc Fe at zero temperature v006	view	6078
Elastic constants for fcc V at zero temperature v006	view	6494
Elastic constants for sc Fe at zero temperature v006	view	3711
Elastic constants for sc V at zero temperature v006	view	2111

ElasticConstantsHexagonal__TD_612503193866_004

Elastic constants for hexagonal crystals at zero temperature v004

Creators: Junhao Li
Contributor: jl2922
Publication Year: 2019
DOI: https://doi.org/10.25950/d794c746

Computes the elastic constants for hcp crystals by calculating the hessian of the energy density with respect to strain. An estimate of the error associated with the numerical differentiation performed is reported.

Test	Test Results	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Elastic constants for hcp Fe at zero temperature v004		view	1560
Elastic constants for hcp V at zero temperature v004		view	1560

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 FeV in AFLOW crystal prototype AB3_cP8_223_a_c v002		view	107191
Equilibrium crystal structure and energy for FeV in AFLOW crystal prototype AB_cP2_221_a_b v002		view	94087

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 Fe in AFLOW crystal prototype A_cF4_225_a v003	view	485386
Equilibrium crystal structure and energy for V in AFLOW crystal prototype A_cF4_225_a v003	view	188485
Equilibrium crystal structure and energy for Fe in AFLOW crystal prototype A_cI2_229_a v003	view	146249
Equilibrium crystal structure and energy for V in AFLOW crystal prototype A_cI2_229_a v003	view	196092
Equilibrium crystal structure and energy for Fe in AFLOW crystal prototype A_hP2_194_c v003	view	166057
Equilibrium crystal structure and energy for Fe in AFLOW crystal prototype A_tP28_136_f2ij v003	view	560025

GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle__TD_410381120771_003

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

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

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

Test	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Relaxed energy as a function of tilt angle for a 100 symmetric tilt grain boundary in bcc Fe v001	view	6370717
Relaxed energy as a function of tilt angle for a 110 symmetric tilt grain boundary in bcc Fe v001	view	15603066
Relaxed energy as a function of tilt angle for a 111 symmetric tilt grain boundary in bcc Fe v001	view	7783773
Relaxed energy as a function of tilt angle for a 112 symmetric tilt grain boundary in bcc Fe v001	view	29968142
Relaxed energy as a function of tilt angle for a 100 symmetric tilt grain boundary in fcc Fe v001	view	22313591
Relaxed energy as a function of tilt angle for a 110 symmetric tilt grain boundary in fcc Fe v001	view	142841735
Relaxed energy as a function of tilt angle for a 111 symmetric tilt grain boundary in fcc Fe v001	view	102397179
Relaxed energy as a function of tilt angle for a 112 symmetric tilt grain boundary in fcc Fe v001	view	304142651

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 Fe v007	view	2143
Equilibrium zero-temperature lattice constant for bcc V v007	view	2783
Equilibrium zero-temperature lattice constant for diamond Fe v007	view	3423
Equilibrium zero-temperature lattice constant for diamond V v007	view	4031
Equilibrium zero-temperature lattice constant for fcc Fe v007	view	4095
Equilibrium zero-temperature lattice constant for fcc V v007	view	2655
Equilibrium zero-temperature lattice constant for sc Fe v007	view	2495
Equilibrium zero-temperature lattice constant for sc V v007	view	2591

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 Fe v005		view	35306
Equilibrium lattice constants for hcp V v005		view	20057

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 bcc Fe at 293.15 K under a pressure of 0 MPa v002		view	487147
Linear thermal expansion coefficient of bcc V at 293.15 K under a pressure of 0 MPa v002		view	293592

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 bcc Fe v004		view	16282
Broken-bond fit of high-symmetry surface energies in bcc V v004		view	17690

VacancyFormationEnergyRelaxationVolume__TD_647413317626_001

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

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

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

Test	Test Results	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Monovacancy formation energy and relaxation volume for bcc Fe		view	361403
Monovacancy formation energy and relaxation volume for bcc V		view	285574

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 bcc Fe		view	4356714
Vacancy formation and migration energy for bcc V		view	4895910

Errors

ElasticConstantsCubic__TD_011862047401_006

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

EquilibriumCrystalStructure__TD_457028483760_003

Test	Error Categories	Link to Error page
Equilibrium crystal structure and energy for Fe in AFLOW crystal prototype A_tP1_123_a v003	other	view

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V-Fe.eam.fs
kimprovenance.edn
kimspec.edn

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**Notes:**

The following potentials share identical (or approximately identical) Fe-Fe interactions with this potential:

* [EAM_Dynamo_AcklandMendelevSrolovitz_2004_FeP__MO_884343146310_005](https://openkim.org/cite/MO_884343146310_005)
* [EAM_Dynamo_HepburnAckland_2008_FeC__MO_143977152728_005](https://openkim.org/cite/MO_143977152728_005)
* [EAM_Dynamo_MendelevSrolovitzAckland_2005_AlFe__MO_577453891941_005](https://openkim.org/cite/MO_577453891941_005)

**Data used in fitting:**

* V-V
    * Lattice constant and elastic constants (C$$_{11}$$, C$$_{12}$$, and C$$_{44}$$) of bcc V
    * Relaxed monovacancy formation energy in bcc V
    * <100>, <110>, and <111>, crowdion, and octahedral self-interstitials in bcc V
    * Lattice constant of fcc V
    * Difference in cohesive energy between bcc and fcc V

* Fe-Fe
    * See [EAM_Dynamo_AcklandMendelevSrolovitz_2004_FeP__MO_884343146310_005](https://openkim.org/cite/MO_884343146310_005)

* Al-Fe
    * Lattice constant of bcc V
    * Lattice constant of bcc Fe
    * Relaxed formation energy and lattice constant resulting from a single Fe substitutional impurity in a 16-atom supercell of bcc V
    * Interaction energy of a monovacancy in bcc V with a single Fe substitutional impurity.  A 128-atom bcc V supercell was initially formed (4 x 4 x 4 conventional unit cells at the equilibrium lattice constant for bcc V) and a vacancy was introduced.  The Fe substitutional impurity was placed at a nearest-neighbor site relative to the monovacancy.  Overall, the supercell thus contained 126 V atoms and 1 Fe atom.
    * Mixed [001], [011], and [111] dumbbell interstitials in a 128-atom (4 x 4 x 4) bcc V supercell.  This means that 128 V atoms and 1 Fe atom was present in each case.

EAM_Dynamo_MendelevHanSon_2007_VFe__MO_249706810527_005

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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

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