Finnis-Sinclair potential (LAMMPS cubic hermite tabulation) for Fe developed by Marinica (2007) v000

N Anento; H Nguyen; Christophe Domain; Flyura Gatifovna Djurabekova; François Willaime; L. Malerba; Mihai-Cosmin Marinica; N Anento; Carolina Björkas; Pär A. T. Olsson; Kai Nordlund; A. Serra; D. Terentyev; Charlotte S. Becquart

doi:10.25950/6c8499d4

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EAM_Dynamo_Marinica_2007_Fe__MO_466808877130_000

Interatomic potential for Iron (Fe).
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Title A single sentence description.	Finnis-Sinclair potential (LAMMPS cubic hermite tabulation) for Fe developed by Marinica (2007) 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.	Finnis-Sinclair potential for Fe developed by Marinica (2007) in EAM format. According to the developer Mihai-Cosmin Marinica (as reported by the NIST IPRP), the potential was developed in 2007 and was fitted to a database point defects. The potential was tested in the two publications cited below. Someone using this potential should cite these papers.
Species The supported atomic species.	Fe
Disclaimer A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.	None
Content Origin	NIST IPRP (https://www.ctcms.nist.gov/potentials/Fe.html)

Contributor	Ellad B. Tadmor
Maintainer	Ellad B. Tadmor
Developer	N Anento H Nguyen Christophe Domain Flyura Gatifovna Djurabekova François Willaime L. Malerba Mihai-Cosmin Marinica N Anento Carolina Björkas Pär A. T. Olsson Kai Nordlund A. Serra D. Terentyev Charlotte S. Becquart
Published on KIM	2018
How to Cite	This Model originally published in [1-2] is archived in OpenKIM [3-6]. [1] Malerba L, Marinica MC, Anento N, Bjoerkas, Nguyen H, Domain C, et al. Comparison of empirical interatomic potentials for iron applied to radiation damage studies. Journal of Nuclear Materials. 2010;406(1):19–38. doi:10.1016/j.jnucmat.2010.05.017 — (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] Marinica M-C, Willaime F, Crocombette J-P. Irradiation-Induced Formation of Nanocrystallites with C15 Laves Phase Structure in bcc Iron. Phys Rev Lett. 2012;108(2):025501. doi:10.1103/PhysRevLett.108.025501 [3] Anento N, Nguyen H, Domain C, Djurabekova FG, Willaime F, Malerba L, et al. Finnis-Sinclair potential (LAMMPS cubic hermite tabulation) for Fe developed by Marinica (2007) v000. OpenKIM; 2018. doi:10.25950/6c8499d4 [4] 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 [5] 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 [6] 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. 197 Citations (112 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 M. E. El-Haddaji, J. Crocombette, A. Boulle, A. Chartier, and A. Debelle, “Basic study of the relaxation volume of crystalline defects in bcc iron,” Computational Materials Science. 2022. link Times cited: 0 L. Reali, M. Gilbert, M. Boleininger, and S. Dudarev, “Intense γ -Photon and High-Energy Electron Production by Neutron Irradiation: Effects of Nuclear Excitations on Reactor Materials,” PRX Energy. 2022. link Times cited: 1 Abstract: The effects of neutron irradiation on materials are often in… read more Abstract: The effects of neutron irradiation on materials are often interpreted in terms of atomic recoils, initiated by neutron impacts and producing crystal lattice defects. In addition, there is a remarkable two-step process, strongly pronounced in the medium-weight and heavy elements. This process involves the generation of energetic {\gamma} photons in nonelastic collisions of neutrons with atomic nuclei, achieved via capture and inelastic reactions. Subsequently, high-energy electrons are excited through the scattering of {\gamma} photons by the atomic electrons. We derive and validate equations enabling a fast and robust evaluation of photon and electron fluxes produced by the neutrons in the bulk of materials. The two-step n-{\gamma}-e scattering creates a nonequilibrium dynamically fluctuating steady-state population of high-energy electrons, with the spectra of photon and electron energies extending well into the mega-electron-volt range. This stimulates vacancy diffusion through electron-triggered atomic recoils, primarily involving vacancy-impurity dissociation, even if thermal activation is ineffective. Tungsten converts the energy of fusion or fission neutrons into a flux of {\gamma} radiation at the conversion efficiency approaching 99%, with implications for structural materials, superconductors, and insulators, as well as phenomena like corrosion, and helium and hydrogen isotope retention. read less C. Xu and D. Yang, “Helium Effects on the Mechanical Properties of Nanocrystalline Fe: Based on Molecular Dynamics,” Crystals. 2021. link Times cited: 1 Abstract: A molecular dynamics (MD) simulation study was performed to … read more Abstract: A molecular dynamics (MD) simulation study was performed to investigate the effects of helium (He) on the mechanical properties of nanocrystalline body-centered cubic iron (BCC Fe). Simulated X-ray diffraction (XRD) was used to explore the relationship between the generation of cracks and the change of the crystal structure in nanocrystalline BCC Fe during tensile deformation. It is observed that the peak stress and the elastic modulus decrease with increasing concentration of He atoms, which are introduced into the grain boundary (GB) region of nanocrystalline Fe. The generation and connection of intergranular cracks are enhanced by He atoms. Significant peak separation, which is associated with the generation of cracks, is found in the simulated XRD patterns of nanocrystalline Fe during the tensile process. The lower diffraction angle of the {211}′ peak suggests a more serious lattice distortion during loading. For all nanocrystalline Fe deformed to 6% strain, the degree and fraction of the lattice distortion increases with the increasing loading stress. read less K. Zolnikov, D. S. Kryzhevich, and A. Korchuganov, “Nucleation and Evolution of Plasticity in Nanocrystalline Bcc-Iron under Shear Loading,” Russian Physics Journal. 2021. link Times cited: 1 K. Zolnikov, D. Kryzhevich, and A. Korchuganov, “Nucleation of Plasticity in Alpha-Iron Nanowires,” Russian Physics Journal. 2020. link Times cited: 14 I. A. Alhafez and H. Urbassek, “Influence of the Rake Angle on Nanocutting of Fe Single Crystals: A Molecular-Dynamics Study,” Crystals. 2020. link Times cited: 9 Abstract: Using molecular dynamics simulation, we study the cutting of… read more Abstract: Using molecular dynamics simulation, we study the cutting of an Fe single crystal using tools with various rake angles α . We focus on the (110)[001] cut system, since here, the crystal plasticity is governed by a simple mechanism for not too strongly negative rake angles. In this case, the evolution of the chip is driven by the generation of edge dislocations with the Burgers vector b = 1 2 [ 111 ] , such that a fixed shear angle of ϕ = 54.7 ∘ is established. It is independent of the rake angle of the tool. The chip form is rectangular, and the chip thickness agrees with the theoretical result calculated for this shear angle from the law of mass conservation. We find that the force angle χ between the direction of the force and the cutting direction is independent of the rake angle; however, it does not obey the predictions of macroscopic cutting theories, nor the correlations observed in experiments of (polycrystalline) cutting of mild steel. Only for (strongly) negative rake angles, the mechanism of plasticity changes, leading to a complex chip shape or even suppressing the formation of a chip. In these cases, the force angle strongly increases while the friction angle tends to zero. read less 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 M. Azeem, Q. Wang, Y. Zhang, S. Liu, and M. Zubair, “Effect of Grain Boundary on Diffusion of P in Alpha-Fe: A Molecular Dynamics Study,” Frontiers in Physics. 2019. link Times cited: 12 Abstract: In this study, we have investigated the effect of the grain … read more Abstract: In this study, we have investigated the effect of the grain boundary (GB) on the diffusion of a Phosphorus (P) atom in alpha-Fe using molecular dynamics simulations. A Fe-P mixed dumbbell is created in the six symmetric tilt grain boundary (STGB) models. The dumbbells are allowed to migrate at different temperatures from 400 K to 1000 K, with starting positions between 5 A to 10 A away from the GB core. The trajectories and mean square displacements (MSD) have been recorded to analyze the diffusion details. The Nudged Elastic Band (NEB) method has been used to study the energy barrier at different positions around the GBs. Our simulation results demonstrate that the GB structure affects the diffusion mechanisms of Fe-P dumbbell. The two low Σ favored GBs display significantly weak trapping effect, which is consistent with the formation energy distribution. The reduction in the migration barrier has been observed due to the decrease of distance from the GB center. Furthermore, the barriers of migration towards the GB are lower than the barriers of migration away from the GB. As evident by NEB calculation, absorption sink effect of GB has been observed. This effect saturates as the distance reaches 8 A or more. Our simulation results provide an insight into the GB trapping effect in alpha-Fe. read less M. Seaton, I. Todorov, S. Daraszewicz, G. Khara, and D. Duffy, “Domain decomposition of the two-temperature model in DL_POLY_4,” Molecular Simulation. 2018. link Times cited: 5 Abstract: ABSTRACT Including the effects of excited electrons in class… read more Abstract: ABSTRACT Including the effects of excited electrons in classical simulations, at the level of the two-temperature model, involves the coupling of a grid-based finite-difference solver for a heat diffusion equation and classical molecular dynamics simulations with an inhomogeneous thermostat. Simulation of large systems requires domain decomposition of both particle-based and grid-based techniques. Starting with the CCP5 flagship code DL_POLY_4 as the domain-decomposed molecular dynamics code, we devised a method to divide up temperature grids among processor cores in a similar fashion, including the appropriate communications between cores to deal with boundaries between grid divisions. This article gives the outline of how the domain decomposition of the temperature grids was achieved, as well as some example applications of the two-temperature model implementation in DL_POLY_4. read less M. Fellinger, A. M. Tan, L. Hector, and D. Trinkle, “Geometries of edge and mixed dislocations in bcc Fe from first-principles calculations,” Physical Review Materials. 2018. link Times cited: 21 Abstract: We use DFT to compute core structures of $a_0[100](010)$ edg… read more Abstract: We use DFT to compute core structures of $a_0[100](010)$ edge, $a_0[100](011)$ edge, $a_0/2[\bar{1}\bar{1}1](1\bar{1}0)$ edge, and $a_0/2[111](1\bar{1}0)$ $71^{\circ}$ mixed dislocations in bcc Fe. The calculations use flexible boundary conditions (FBC), which allow dislocations to relax as isolated defects by coupling the core to an infinite harmonic lattice through the lattice Green function (LGF). We use LGFs of dislocated geometries in contrast to previous FBC-based dislocation calculations that use the bulk crystal LGF. Dislocation LGFs account for changes in topology in the core as well as strain throughout the lattice. A bulk-like approximation for the force constants in a dislocated geometry leads to LGFs that optimize the cores of the $a_0[100](010)$ edge, $a_0[100](011)$ edge, and $a_0/2[111](1\bar{1}0)$ $71^{\circ}$ mixed dislocations. This approximation fails for the $a_0/2[\bar{1}\bar{1}1](1\bar{1}0)$ dislocation, so here we derive the LGF using accurate force constants from a Gaussian approximation potential. The standard deviations of dislocation Nye tensor distributions quantify the widths of the cores. The relaxed cores are compact, and the magnetic moments on the Fe atoms closely follow the volumetric strain distributions in the cores. We also compute the core structures of these dislocations using eight different classical interatomic potentials, and quantify symmetry differences between the cores using the Fourier coefficients of their Nye tensor distributions. Most of the core structures computed using the classical potentials agree well with DFT results. The DFT geometries provide benchmarking for classical potential studies of work-hardening, as well as substitutional and interstitial sites for computing solute-dislocation interactions that serve as inputs for mesoscale models of solute strengthening and solute diffusion near dislocations. read less K. Ebihara and T. Suzudo, “Atomistic simulation of phosphorus segregation to Σ3 (111) symmetrical tilt grain boundary in α-iron,” Modelling and Simulation in Materials Science and Engineering. 2018. link Times cited: 4 Abstract: Irradiation-induced grain boundary (GB) phosphorus segregati… read more Abstract: Irradiation-induced grain boundary (GB) phosphorus segregation is an important factor for estimating the embrittlement of nuclear reactor pressure vessel steels, but the physical process of phosphorus migration to grain boundaries is still unclear. We numerically studied phosphorus migration toward a Σ3(111) symmetrical tilt GB in α-iron using molecular dynamics. We found that, in the vicinity of the GB within ∼1 nm distance, an iron–phosphorus mixed dumbbell and an octahedral interstitial phosphorus atom push a self-interstitial atom into the GB, and the phosphorus atom becomes a substitutional atom. A phosphorus-vacancy complex in the region also becomes dissociated, and the vacancy is absorbed in the GB without dragging phosphorus. The results claim that a novel view of the segregation process is required. read less X. Bai, H. Ke, Y. Zhang, and B. Spencer, “Modeling copper precipitation hardening and embrittlement in a dilute Fe-0.3at.%Cu alloy under neutron irradiation,” Journal of Nuclear Materials. 2017. link Times cited: 27 Y. Satoh, T. Sohtome, H. Abe, Y. Matsukawa, and S. Kano, “Athermal migration of vacancies in iron and copper induced by electron irradiation,” Philosophical Magazine. 2017. link Times cited: 7 Abstract: Irradiation with high-energy particles induces athermal migr… read more Abstract: Irradiation with high-energy particles induces athermal migration of point defects, which affects defect reactions at low temperatures where thermal migration is negligible. We conducted molecular dynamics simulations of vacancy migration in iron and copper driven by recoil energies under electron irradiation in a high-voltage electron microscope. Minimum kinetic energy required for migration was about 0.8 and 1.0 eV in iron and copper at 20 K, which was slightly higher than the activation energy for vacancy migration. Around the minimum energy, the migration succeeded only when a first nearest neighbour (1NN) atom received the kinetic energy towards the vacancy. The migration was induced by higher kinetic energies even with larger deflection angles. Above several electron-volts and a few 10s of electron-volts, vacancies migrated directly to 2NN and 3NN sites, respectively. Vacancy migration had complicated directional dependence at higher kinetic energies through multiple collisions and replacement of atoms. The probability of vacancy migration increased with the kinetic energy and remained around 0.3–0.5 jumps per recoil event for 20–100 eV. At higher temperatures, thermal energies slightly increased the probability for kinetic energies less than 1.5 eV. The cross section of vacancy migration was 3040 and 2940 barns for 1NN atoms in iron and copper under irradiation with 1.25 MV electrons at 20 K: the previous result was overestimated by about five times. read less A. B. Sivak, P. A. Sivak, V. A. Romanov, and V. M. Chernov, “Hydrogen diffusion in the elastic fields of dislocations in iron,” Physics of Atomic Nuclei. 2016. link Times cited: 2 H. Xie 谢, T. Yu 于, W. Fang 方, F. Yin 殷, and D. Khan, “Strain-rate-induced bcc-to-hcp phase transformation of Fe nanowires,” Chinese Physics B. 2016. link Times cited: 3 Abstract: Using molecular dynamics simulation method, the plastic defo… read more Abstract: Using molecular dynamics simulation method, the plastic deformation mechanism of Fe nanowires is studied by applying uniaxial tension along the [110] direction. The simulation result shows that the bcc-to-hcp martensitic phase transformation mechanism controls the plastic deformation of the nanowires at high strain rate or low temperature; however, the plastic deformation mechanism will transform into a dislocation nucleation mechanism at low strain rate and higher temperature. Furthermore, the underlying cause of why the bcc-to-hcp martensitic phase transition mechanism is related to high strain rate and low temperature is also carefully studied. Based on the present study, a strain rate-temperature plastic deformation map for Fe nanowires has been proposed. read less F. Granberg et al., “Mechanism of Radiation Damage Reduction in Equiatomic Multicomponent Single Phase Alloys.,” Physical review letters. 2016. link Times cited: 313 Abstract: Recently a new class of metal alloys, of single-phase multic… read more Abstract: Recently a new class of metal alloys, of single-phase multicomponent composition at roughly equal atomic concentrations ("equiatomic"), have been shown to exhibit promising mechanical, magnetic, and corrosion resistance properties, in particular, at high temperatures. These features make them potential candidates for components of next-generation nuclear reactors and other high-radiation environments that will involve high temperatures combined with corrosive environments and extreme radiation exposure. In spite of a wide range of recent studies of many important properties of these alloys, their radiation tolerance at high doses remains unexplored. In this work, a combination of experimental and modeling efforts reveals a substantial reduction of damage accumulation under prolonged irradiation in single-phase NiFe and NiCoCr alloys compared to elemental Ni. This effect is explained by reduced dislocation mobility, which leads to slower growth of large dislocation structures. Moreover, there is no observable phase separation, ordering, or amorphization, pointing to a high phase stability of this class of alloys. read less 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 Ó. Restrepo, N. Mousseau, F. El-Mellouhi, O. Bouhali, M. Trochet, and C. Becquart, “Diffusion properties of Fe-C systems studied by using kinetic activation-relaxation technique,” Computational Materials Science. 2016. link Times cited: 20 L. K. B’eland, Y. Osetskiy, R. Stoller, and H. Xu, “Kinetic Activation-Relaxation Technique and Self-Evolving Atomistic Kinetic Monte Carlo: Comparison of on-the-fly kinetic Monte Carlo algorithms,” arXiv: Computational Physics. 2014. link Times cited: 26 M. Tschopp, M. Horstemeyer, F. Gao, X. Sun, and M. Khaleel, “Energetic driving force for preferential binding of self-interstitial atoms to Fe grain boundaries over vacancies,” Scripta Materialia. 2010. link Times cited: 62 Y. Wang, W.-J. Lai, and J. Li, “An Incremental Model for Defect Production upon Cascade Overlapping,” Chinese Physics Letters. 2020. link Times cited: 1 N. Anento, L. Malerba, and A. Serra, “Edge dislocations as sinks for sub-nanometric radiation induced defects in α-iron,” Journal of Nuclear Materials. 2018. link Times cited: 4 X. Zheng et al., “Ab initio calculations and empirical potential assessments of the energy and structure of symmetric tilt grain boundaries in tungsten,” Computational Materials Science. 2023. link Times cited: 1 M. M. Rahman, F. El-Mellouhi, and N. Mousseau, “Structural evolution of vacancy clusters in α -iron: A kinetic activation-relaxation technique study,” Physical Review Materials. 2023. link Times cited: 0 K. Mulewska et al., “Self–ion irradiation of high purity iron: Unveiling plasticity mechanisms through nanoindentation experiments and large-scale atomistic simulations,” Journal of Nuclear Materials. 2023. link Times cited: 2 X. Li et al., “Vacancy accumulation mechanism at iron grain boundaries: The influence of grain boundary character and its coupling with grain size,” Journal of Nuclear Materials. 2023. link Times cited: 1 S. Zinkle and R. Stoller, “Quantifying defect production in solids at finite temperatures: Thermally-activated correlated defect recombination corrections to DPA (CRC-DPA),” Journal of Nuclear Materials. 2023. link Times cited: 3 M. Tikhonchev, “Parameters of cascade mixing for FeCr alloy: Results of atomistic simulation,” Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms. 2022. link Times cited: 0 A. B. Sivak and P. A. Sivak, “Elastic Fields of Vacancy Voids and Their Interaction with Radiation Defects in Body Centered Cubic Metals Fe and V: Calculation Methods,” Physics of Atomic Nuclei. 2022. link Times cited: 0 W. Dednam, C. Sabater, A. E. Botha, E. B. Lombardi, J. Fern’andez-Rossier, and M. Caturla, “Simulation of the Einstein-de Haas effect combining molecular and spin dynamics.” 2022. link Times cited: 0 Z.-Q. Shen et al., “OKMC simulation of vacancy-enhanced Cu solute segregation affected by temperature/irradiation in the Fe–Cu system,” Nuclear Science and Techniques. 2022. link Times cited: 0 W. Dednam, C. Sabater, A. E. Botha, E. B. Lombardi, J. Fernández-Rossier, and M. Caturla, “Spin-lattice dynamics simulation of the Einstein–de Haas effect,” Computational Materials Science. 2022. link Times cited: 5 C. Williams and E. Galindo-Nava, “Accelerating off-lattice kinetic Monte Carlo simulations to predict hydrogen vacancy-cluster interactions in α–Fe,” Acta Materialia. 2022. link Times cited: 2 K. Ebihara and T. Suzudo, “Molecular Dynamics Study of Phosphorus Migration in Σ3(111) and Σ5(0-13) Grain Boundaries of α-Iron,” Metals. 2022. link Times cited: 1 Abstract: Phosphorus atoms in steels accumulate at grain boundaries vi… read more Abstract: Phosphorus atoms in steels accumulate at grain boundaries via thermal and irradiation effects and induce grain boundary embrittlement, which is experimentally confirmed by an increase in the ductile-brittle transition temperature. Quantitative prediction of phosphorus segregation at grain boundaries under various temperature and irradiation conditions is essential for preventing embrittlement. To develop a model of grain boundary phosphorus segregation in α-iron, we studied the migration of a phosphorus atom in two types of symmetrical tilt grain boundaries (Σ3[1-10](111) and Σ5[100](0-13) grain boundaries) using molecular dynamics simulations with an embedded atom method potential. The results revealed that, in the Σ3 grain boundary, phosphorus atoms migrate three-dimensionally mainly in the form of interstitial atoms, whereas in the Σ5 grain boundary, these atoms migrate one-dimensionally mainly via vacancy-atom exchanges. Moreover, de-trapping of phosphorus atoms and vacancies was investigated. read less Y. Chen and K. Morishita, “Molecular Dynamics Simulation of Defect Production in Fe due to Irradiation,” Nuclear Materials and Energy. 2022. link Times cited: 2 Z. Wang et al., “New mechanisms of dislocation line-loop interactions in BCC-Fe explored by molecular dynamics method,” Results in Physics. 2022. link Times cited: 4 H. Ji et al., “Comparison of interatomic potentials on crack propagation properties in bcc iron,” International Journal of Pressure Vessels and Piping. 2021. link Times cited: 3 G. F. B. Moladje, L. Thuinet, C. Becquart, and A. Legris, “Radiation induced segregation near dislocations and symmetric tilt grain boundaries in Fe-Cr alloys: a phase-field study,” Acta Materialia. 2021. link Times cited: 8 L. Liu et al., “Formation mechanism of 〈111〉 interstitial dislocation loops from irradiation-induced C15 clusters in tungsten,” Physical Review Materials. 2021. link Times cited: 8 L. Malerba et al., “Physical mechanisms and parameters for models of microstructure evolution under irradiation in Fe alloys – Part I: Pure Fe,” Nuclear Materials and Energy. 2021. link Times cited: 8 L. Malerba et al., “Multiscale modelling for fusion and fission materials: the M4F project,” Nuclear Materials and Energy. 2021. link Times cited: 15 S. Starikov et al., “Angular-dependent interatomic potential for large-scale atomistic simulation of iron: Development and comprehensive comparison with existing interatomic models,” Physical Review Materials. 2021. link Times cited: 16 Abstract: The development of classical interatomic potential for iron … read more Abstract: The development of classical interatomic potential for iron is a quite demanding task with a long history background. A new interatomic potential for simulation of iron was created with a focus on description of crystal defects properties. In contrast with previous studies, here the potential development was based on force-matching method that requires only ab initio data as reference values. To verify our model, we studied various features of body-centered-cubic iron including the properties of point defects (vacancy and self-interstitial atom), the Peierls energy barrier for dislocations (screw and mix types), and the formation energies of planar defects (surfaces, grain boundaries, and stacking fault). The verification also implies thorough comparison of a potential with 11 other interatomic potentials reported in literature. This potential correctly reproduces the largest number of iron characteristics which ensures its advantage and wider applicability range compared to the other considered classical potentials. Here application of the model is illustrated by estimation of self-diffusion coefficients and the calculation of fcc lattice properties at high temperature. read less A. Backer, C. Becquart, P. Olsson, and C. Domain, “Modelling the primary damage in Fe and W: influence of the short-range interactions on the cascade properties: Part 2 – multivariate multiple linear regression analysis of displacement cascades,” Journal of Nuclear Materials. 2021. link Times cited: 10 J. Chai, S. Jin, Z. Yu, H. Xu, and G. Lu, “Capture efficiency and bias from the defect dynamics near grain boundaries in BCC Fe using mesoscale simulations,” Journal of Materials Science & Technology. 2021. link Times cited: 6 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 R. Collette and J. King, “Molecular dynamics simulations of radiation cascade evolution near cellular dislocation structures in additively manufactured stainless steels,” Journal of Nuclear Materials. 2021. link Times cited: 8 M. Powers, B. Derby, S. N. Manjunath, and A. Misra, “Hierarchical morphologies in co-sputter deposited thin films,” Physical Review Materials. 2020. link Times cited: 5 K. Lai, K. Li, H. Wen, Q. Guo, B. Wang, and Y. Zheng, “Synergistic effects of applied strain and cascade overlap on irradiation damage in BCC iron,” Journal of Nuclear Materials. 2020. link Times cited: 9 K. Zolnikov, D. Kryzhevich, and A. Korchuganov, “Features of structural transformations under deformation of nanocrystalline BCC Fe.” 2020. link Times cited: 0 Abstract: In the framework of the molecular dynamics method, different… read more Abstract: In the framework of the molecular dynamics method, different plasticity mechanisms in a nanocrystalline bcc iron sample under shear loading were investigated. It was shown that the nucleation of plasticity occurs in grains for which the orientation of twinning planes is close to the direction of shear. First, plasticity in the sample is realized through the generation of twins and dislocations. Then, accommodation of the structure of the sample involves such grain-boundary processes as a change in the grain shape, grain boundary sliding and grain boundary migration. read less A. Korchuganov, D. Kryzhevich, and K. Zolnikov, “Activation of plastic deformation mechanisms in nanocrystalline iron.” 2020. link Times cited: 1 Abstract: The molecular dynamics method is used to study the features … read more Abstract: The molecular dynamics method is used to study the features of nucleation and development of plasticity in nanocrystalline iron under shear loading in constrained conditions. The behavior of the material under loading is divided into several stages. On each of them the mechanisms of plastic deformation are revealed, which play the main role in the development of structural rearrangements in the loaded sample. It is shown that the nucleation and slip of dislocations plays a significant role in the development of plasticity at all stages of deformation. Subsequently, along with intragranular slip, grain boundary sliding is activated. Twinning leads to the localization of plastic deformation and changes grain shapes. At a further shear, the process of grain boundary migration is activated, which results in recrystallization of the deformed sample. read less X. Liao et al., “Interatomic potentials and defect properties of Fe–Cr–Al alloys,” Journal of Nuclear Materials. 2020. link Times cited: 12 G. F. B. Moladje, L. Thuinet, C. Becquart, and A. Legris, “A phase field model for dislocation climb under irradiation: Formalism and applications to pure bcc iron and ferritic alloys,” International Journal of Plasticity. 2020. link Times cited: 14 G. F. B. Moladje, L. Thuinet, C. Domain, C. Becquart, and A. Legris, “Phase-field calculations of sink strength in Al, Ni, and Fe: A detailed study of elastic effects,” Computational Materials Science. 2020. link Times cited: 8 N. Anento and A. Serra, “Interaction of a mobile 1 1 2 grain boundary with radiation induced defects in α-Fe: Transformation of defects and impact on the shear-coupled grain boundary migration,” Computational Materials Science. 2020. link Times cited: 14 S. Park, M. Banisalman, and T. Oda, “Characterization and quantification of numerical errors in threshold displacement energy calculated by molecular dynamics in bcc-Fe,” Computational Materials Science. 2019. link Times cited: 4 K. Zolnikov, D. Kryzhevich, and A. Korchuganov, “Features of defect nucleation in nanosized crystals with BCC lattice,” PROCEEDINGS OF THE INTERNATIONAL CONFERENCE ON ADVANCED MATERIALS WITH HIERARCHICAL STRUCTURE FOR NEW TECHNOLOGIES AND RELIABLE STRUCTURES 2019. 2019. link Times cited: 0 Abstract: The atomic mechanisms of nucleation and development of plast… read more Abstract: The atomic mechanisms of nucleation and development of plasticity in an iron nanocrystal under uniaxial uniform tension along different crystallographic directions were studied. It was shown that a twin is formed in the nanocrystal under tension along the [112] direction. The direct and reverse structural transformations of the crystal lattice occur according to the BCC–FCC–BCC scheme on the front of twin propagation. A significant number of twins are formed under tension of the nanocrystal along the [110] direction. In this case, the BCC–FCC–BCC and BCC–HCP– BCC local structural transformations provide the propagation of twins in the nanocrystal body.The atomic mechanisms of nucleation and development of plasticity in an iron nanocrystal under uniaxial uniform tension along different crystallographic directions were studied. It was shown that a twin is formed in the nanocrystal under tension along the [112] direction. The direct and reverse structural transformations of the crystal lattice occur according to the BCC–FCC–BCC scheme on the front of twin propagation. A significant number of twins are formed under tension of the nanocrystal along the [110] direction. In this case, the BCC–FCC–BCC and BCC–HCP– BCC local structural transformations provide the propagation of twins in the nanocrystal body. read less A. Chartier and M. Marinica, “Rearrangement of interstitial defects in alpha-Fe under extreme condition,” Acta Materialia. 2019. link Times cited: 45 H.-long Liu et al., “The effect of dislocations on irradiation-induced vacancy-like defects in FeCu alloy and reactor pressure vessel steel,” Journal of Nuclear Materials. 2019. link Times cited: 9 J. Byggmastar and F. Granberg, “Dynamical stability of radiation-induced C15 clusters in iron,” Journal of Nuclear Materials. 2019. link Times cited: 25 K. Bawane, K. Lu, X. Bai, W.-Y. Chen, and M. Li, “In-situ TEM study of microstructural evolution in NFA and Cr3C2@SiC-NFA composite during ion irradiation,” Materialia. 2019. link Times cited: 4 J. Balbuena et al., “Insights from atomistic models on loop nucleation and growth in α-Fe thin films under Fe+ 100 keV irradiation,” Journal of Nuclear Materials. 2019. link Times cited: 10 X. Wang et al., “Molecular dynamics study on the Burgers vector transition of nanometric dislocation loops induced by cascade in bcc-iron,” Journal of Nuclear Materials. 2019. link Times cited: 7 J. Byggmästar et al., “Collision cascades overlapping with self-interstitial defect clusters in Fe and W,” Journal of Physics: Condensed Matter. 2019. link Times cited: 38 Abstract: Overlap of collision cascades with previously formed defect … read more Abstract: Overlap of collision cascades with previously formed defect clusters become increasingly likely at radiation doses typical for materials in nuclear reactors. Using molecular dynamics, we systematically investigate the effects of different pre-existing self-interstitial clusters on the damage produced by an overlapping cascade in bcc iron and tungsten. We find that the number of new Frenkel pairs created in direct overlap with an interstitial cluster is reduced to essentially zero, when the size of the defect cluster is comparable to that of the disordered cascade volume. We develop an analytical model for this reduced defect production as a function of the spatial overlap between a cascade and a defect cluster of a given size. Furthermore, we discuss cascade-induced changes in the morphology of self-interstitial clusters, including transformations between and dislocation loops in iron and tungsten, and between C15 clusters and dislocation loops in iron. Our results provide crucial new cascade-overlap effects to be taken into account in multi-scale modelling of radiation damage in bcc metals. read less X. Wang et al., “Formation of ⟨100⟩ dislocation loop in bcc-Fe via the ternary loop reaction,” Scripta Materialia. 2019. link Times cited: 10 C. Zheng, R. Schoell, P. Hosemann, and D. Kaoumi, “Ion irradiation effects on commercial PH 13-8 Mo maraging steel Corrax,” Journal of Nuclear Materials. 2019. link Times cited: 3 A. Korchuganov, D. S. Kryzhevich, and K. Zolnikov, “Features of structural rearrangements at onset of plasticity in bcc iron with free surfaces of different orientation,” Journal of Physics: Conference Series. 2019. link Times cited: 0 Abstract: The features of structural rearrangements in nanosized body-… read more Abstract: The features of structural rearrangements in nanosized body-centered cubic single crystals of iron with different crystallographic orientation under uniaxial tension, which lead to formation and propagation of structural defects, were investigated on the basis of the molecular dynamics method. It is shown that, when the elastic limit is reached, either twins or dislocations arise in the crystals. The mechanisms of their formation and motion differ substantially for the considered orientations of the crystals. At stretching along the. X[112¯] direction, the evolution of plastic deformation is determined by the nucleation and growth of one twin. Dislocations originate and slide only in the twin body. When the crystal is stretched along the. Z[11¯0] direction, a number of twins nucleate, at the front of which representative regions with face-centered cubic and hexagonal close packed lattices are formed. The nucleation of plasticity upon stretching a crystal along Y [111] is dislocation nature. read less K. Zolnikov, A. Korchuganov, and D. S. Kryzhevich, “Anisotropy of plasticity and structural transformations under uniaxial tension of iron crystallites,” Computational Materials Science. 2018. link Times cited: 22 C. Ortiz, “A combined BCA-MD method with adaptive volume to simulate high-energy atomic-collision cascades in solids under irradiation,” Computational Materials Science. 2018. link Times cited: 10 J. Aldazabal, I. Aldazabal, and J. G. Sevillano, “Elasto-plastic behaviour of a columnar structure of nanocrystalline iron with sharp 〈011〉 fibre texture,” Materialia. 2018. link Times cited: 4 T. Sipkens and K. Daun, “Effect of Surface Interatomic Potential on Thermal Accommodation Coefficients Derived from Molecular Dynamics,” The Journal of Physical Chemistry C. 2018. link Times cited: 14 Abstract: This work investigates how the interatomic surface potential… read more Abstract: This work investigates how the interatomic surface potential influences molecular dynamics (MD)-derived thermal accommodation coefficients (TACs). Iron, copper, and silicon surfaces are considered over a range of temperatures that include their melting points. Several classes of potentials are reviewed, including two-body, three-body, and bond-order force fields. MD-derived densities and visualization of the surfaces are used to explain the differences in the parameterizations of these potentials within the context of gas–surface scattering. Finally, TACs are predicted for a range of gas–surface combinations, and recommended values of the TAC are selected that take into account the robustness and uncertainties of each of the considered parameterizations. Further, it is observed that there is a significant change in the TAC about phase changes that must be taken into account for applications with a large range of surface temperatures. read less F. Ye, K. Tong, Y. K. Wang, Z. Li, and F. Zhou, “First-principles study of interaction between vacancies and nitrogen atoms in fcc iron,” Computational Materials Science. 2018. link Times cited: 8 X. Zhao, C. Lu, A. K. Tieu, L. Zhan, L. Pei, and M. Huang, “Deformation mechanisms and slip-twin interactions in nanotwinned body-centered cubic iron by molecular dynamics simulations,” Computational Materials Science. 2018. link Times cited: 11 T. Swinburne and D. Perez, “Self-optimized construction of transition rate matrices from accelerated atomistic simulations with Bayesian uncertainty quantification,” arXiv: Computational Physics. 2018. link Times cited: 20 Abstract: A massively parallel method to build large transition rate m… read more Abstract: A massively parallel method to build large transition rate matrices from temperature accelerated molecular dynamics trajectories is presented. Bayesian Markov model analysis is used to estimate the expected residence time in the known state space, providing crucial uncertainty quantification for higher scale simulation schemes such as kinetic Monte Carlo or cluster dynamics. The estimators are additionally used to optimize where exploration is performed and the degree of temperature ac- celeration on the fly, giving an autonomous, optimal procedure to explore the state space of complex systems. The method is tested against exactly solvable models and used to explore the dynamics of C15 interstitial defects in iron. Our uncertainty quantification scheme allows for accurate modeling of the evolution of these defects over timescales of several seconds. read less I. A. Alhafez and H. Urbassek, “Orientation dependence in nanocutting of Fe single crystals: A molecular-dynamics study,” Computational Materials Science. 2018. link Times cited: 10 J. Fikar, R. Gröger, and R. Schäublin, “Effect of orientation of prismatic dislocation loops on interaction with free surfaces in BCC iron,” Journal of Nuclear Materials. 2017. link Times cited: 8 F. Granberg, J. Byggmästar, A. Sand, and K. Nordlund, “Cascade debris overlap mechanism of 〈100〉 dislocation loop formation in Fe and FeCr,” Europhysics Letters. 2017. link Times cited: 38 Abstract: Two types of dislocation loops are observed in irradiated α-… read more Abstract: Two types of dislocation loops are observed in irradiated α-Fe, the 1/2〈111〉 loop and the 〈100〉 loop. Atomistic simulations consistently predict that only the energetically more favourable 1/2〈111〉 loops are formed directly in cascades, leaving the formation mechanism of 〈100〉 loops an unsolved question. We show how 〈100〉 loops can be formed when cascades overlap with random pre-existing primary radiation damage in Fe and FeCr. This indicates that there are no specific constraints involved in the formation of 〈100〉 loops, and can explain their common occurrence. read less C. Gao, D. Tian, M. Li, and D.-zhi Qian, “Comparative study of displacement cascades simulated with ‘magnetic’ potentials and Mendelev-type potential in α-Fe,” Journal of Nuclear Materials. 2017. link Times cited: 7 G. Bonny et al., “Density functional theory-based cluster expansion to simulate thermal annealing in FeCrW alloys,” Philosophical Magazine. 2017. link Times cited: 10 Abstract: In this work, we develop a rigid lattice cluster expansion a… read more Abstract: In this work, we develop a rigid lattice cluster expansion as an ultimate goal to track the micro-structural evolution of Eurofer steel under neutron irradiation. The fact that all (defect) structures are mapped upon a rigid lattice allows a simplified computation and fitting procedure, thus enabling alloys of large chemical complexity to be modelled. As a first step towards the chemical complexity of Eurofer steels, we develop a cluster expansion (CE) for the FeCrW-vacancy system based on density functional theory (DFT) calculations in the dilute alloy limit. The DFT calculations suggest that only CrW clusters containing vacancies are stabilised. The cluster expansion was used to simulate thermal annealing in Fe–20Cr–xW alloys at 773 K. It is found that the addition of W to the alloy results in a non-linear decrease in the precipitation kinetics. The CE was found suitable to describe the energetics of the FeCrW-vacancy system in the Fe-rich limit. read less G. Lv and Y. Su, “Molecular dynamics simulation and first principles calculations of radiation-induced Cu clusters in Fe-3 at.% Cu alloy,” Comput. Phys. Commun. 2017. link Times cited: 5 G. Bonny, A. Bakaev, P. Olsson, C. Domain, E. Zhurkin, and M. Posselt, “Interatomic potential to study the formation of NiCr clusters in high Cr ferritic steels,” Journal of Nuclear Materials. 2017. link Times cited: 17 D. Terentyev, A. Zinovev, and G. Bonny, “Displacement cascades in FeNiMnCu alloys: RVP model alloys,” Journal of Nuclear Materials. 2016. link Times cited: 7 G. Bonny, D. Terentyev, J. Elena, A. Zinovev, B. Minov, and E. Zhurkin, “Assessment of hardening due to dislocation loops in bcc iron: Overview and analysis of atomistic simulations for edge dislocations,” Journal of Nuclear Materials. 2016. link Times cited: 24 H. Song and J. Hoyt, “A molecular dynamics study of heterogeneous nucleation at grain boundaries during solid-state phase transformations,” Computational Materials Science. 2016. link Times cited: 29 A. Korchuganov, K. Zolnikov, D. Kryzhevich, V. Chernov, and S. Psakhie, “Mobility of edge dislocations in stressed iron crystals during irradiation.” 2015. link Times cited: 1 Abstract: The behavior of a/2(111){110} edge dislocations in iron in s… read more Abstract: The behavior of a/2(111){110} edge dislocations in iron in shear loading and irradiation conditions was studied by means of molecular dynamics simulation. Edge dislocations were exposed to shock waves formed by atomic displacement cascades of different energies. It was shown that starting from a certain threshold amplitude shock waves cause displacement of edge dislocations in the loaded samples. Calculations showed that the larger the shear load and the amplitude of the shock wave, the greater the displacement of dislocations in the crystallite. read less J. Dérès, L. Proville, and M. Marinica, “Dislocation depinning from nano-sized irradiation defects in a bcc iron model,” Acta Materialia. 2015. link Times cited: 23 A. Gokhman, S. Pecko, and V. Slugen, “Simulation of nanostructure evolution under helium implantation in Fe–(2.5–12.5)at% Cr alloys at a temperature of 343 K,” Radiation Effects and Defects in Solids. 2015. link Times cited: 3 Abstract: Characterization of helium-implanted Fe–(2.5–12.5)at% Cr all… read more Abstract: Characterization of helium-implanted Fe–(2.5–12.5)at% Cr alloys with the flux of 7 × 10–6 dpa/s at a temperature of 343 K has been performed by means of cluster dynamics simulations. We have suggested a model for simulating an Fe–C–Cr system under helium implantation based on a selection of the latest data from atomistic studies and available experiments. Kinetics of carbon-vacancy and helium-vacancy complexes has been studied. Only one parameter is used to guarantee the best reproduction possible of experimental positron annihilation lifetime spectroscopy data for Fe–Cr alloys on dependences of vacancy cluster size on chromium content and irradiation dose via fitting. This is an effective binding energy of self-interstitial atoms to dislocation loops decorated by chromium atoms. It has a “snaky” dependence of chromium content with a minimum of about 9%Cr. read less J. Crocombette and T. Jourdan, “Cell Molecular Dynamics for Cascades (CMDC): A new tool for cascade simulation,” Nuclear Instruments & Methods in Physics Research Section B-beam Interactions With Materials and Atoms. 2015. link Times cited: 9 A. B. Sivak, P. A. Sivak, V. A. Romanov, and V. M. Chernov, “Energetic, crystallographic and diffusion characteristics of hydrogen isotopes in iron,” Journal of Nuclear Materials. 2015. link Times cited: 7 Y. Zhang, P. Millett, M. Tonks, X. Bai, and S. B. Biner, “Preferential Cu precipitation at extended defects in bcc Fe: An atomistic study,” Computational Materials Science. 2015. link Times cited: 22 D. Terentyev, N. Anento, A. Serra, C. Ortiz, and E. E. Zhurkin, “Interaction of He and He–V clusters with self-interstitials and dislocations defects in bcc Fe,” Journal of Nuclear Materials. 2015. link Times cited: 15 Y. Gao, C. Ruestes, D. Tramontina, and H. Urbassek, “Comparative simulation study of the structure of the plastic zone produced by nanoindentation,” Journal of The Mechanics and Physics of Solids. 2015. link Times cited: 111 A. Bakaev, D. Terentyev, X. He, and D. Neck, “Synergetic effects of Mn and Si in the interaction with point defects in bcc Fe,” Journal of Nuclear Materials. 2014. link Times cited: 14 Y. Gao and H. Urbassek, “Evolution of plasticity in nanometric cutting of Fe single crystals,” Applied Surface Science. 2014. link Times cited: 31 S. M. H. Haghighat et al., “Influence of the dislocation core on the glide of the ½ 110 edge dislocation in bcc-iron: An embedded atom method study,” Computational Materials Science. 2014. link Times cited: 14 S. M. H. Haghighat, R. Schäublin, and D. Raabe, “Atomistic simulation of the a0 binary junction formation and its unzipping in body-centered cubic iron,” Acta Materialia. 2014. link Times cited: 22 R. Veiga, C. Becquart, and M. Perez, “Comments on ‘Atomistic modeling of an Fe system with a small concentration of C,’” Computational Materials Science. 2014. link Times cited: 35 L. Malerba et al., “Microchemical effects in irradiated Fe–Cr alloys as revealed by atomistic simulation,” Journal of Nuclear Materials. 2013. link Times cited: 35 D. Terentyev, G. Bonny, C. Domain, G. Monnet, and L. Malerba, “Mechanisms of radiation strengthening in Fe–Cr alloys as revealed by atomistic studies,” Journal of Nuclear Materials. 2013. link Times cited: 52 G. Bonny et al., “On the thermal stability of late blooming phases in reactor pressure vessel steels: An atomistic study,” Journal of Nuclear Materials. 2013. link Times cited: 77 R. Schäublin and S. M. H. Haghighat, “Molecular dynamics study of strengthening by nanometric void and Cr alloying in Fe,” Journal of Nuclear Materials. 2013. link Times cited: 18 D. Terentyev and F. Gao, “Blunting of a brittle crack at grain boundaries: An atomistic study in BCC Iron,” Materials Science and Engineering A-structural Materials Properties Microstructure and Processing. 2013. link Times cited: 32 L. Messina, Z. Chang, and P. Olsson, “Ab initio modelling of vacancy–solute dragging in dilute irradiated iron-based alloys,” Nuclear Instruments & Methods in Physics Research Section B-beam Interactions With Materials and Atoms. 2013. link Times cited: 17 J. Sampedro, E. Río, M. Caturla, A. Caro, M. Caro, and J. Perlado, “Stability of vacancy clusters in FeCr alloys: A study of the Cr concentration dependence,” Nuclear Instruments & Methods in Physics Research Section B-beam Interactions With Materials and Atoms. 2013. link Times cited: 6 N. Gunkelmann, E. Bringa, K. Kang, G. Ackland, C. Ruestes, and H. Urbassek, “Polycrystalline iron under compression: Plasticity and phase transitions,” Physical Review B. 2012. link Times cited: 85 W.-L. Wang et al., “Study of Near-Neighbor Structure of Point Defects in α-FE by Displacement Cascade,” International Journal of Modern Physics B. 2012. link Times cited: 2 Abstract: Molecular dynamics simulations have been performed to study … read more Abstract: Molecular dynamics simulations have been performed to study the primary damage formation in α-Fe by collision cascades in the recoil energy range 0.5–20 keV. Two near-neighbor analysis methods including the near-neighbor defect density (NPDD) analysis and cluster analysis were introduced to characterize the spatial aggregation of point defects and the morphologies of clusters, respectively. It is found that the NPDD of self-interstitial atom (SIA) and the number of Frenkel pairs show a similar variation trend, while the NPDD of vacancy exhibits a peak at shorter time than that of SIA. Furthermore, we find that the clusters of point defects exist mostly in the form of chainlike structure in the course and the end of cascades, but the proportion of chainlike clusters decreases with increasing the number of point defects included in one cluster. Therefore, the present methods are found to be effective to characterize the aggregation and the near-neighbor structure of point defects by displacement cascades at... read less D. Cereceda et al., “Assessment of interatomic potentials for atomistic analysis of static and dynamic properties of screw dislocations in W,” Journal of Physics: Condensed Matter. 2012. link Times cited: 50 Abstract: Screw dislocations in bcc metals display non-planar cores at… read more Abstract: Screw dislocations in bcc metals display non-planar cores at zero temperature which result in high lattice friction and thermally-activated strain rate behavior. In bcc W, electronic structure molecular statics calculations reveal a compact, non-degenerate core with an associated Peierls stress between 1.7 and 2.8 GPa. However, a full picture of the dynamic behavior of dislocations can only be gained by using more efficient atomistic simulations based on semiempirical interatomic potentials. In this paper we assess the suitability of five different potentials in terms of static properties relevant to screw dislocations in pure W. Moreover, we perform molecular dynamics simulations of stress-assisted glide using all five potentials to study the dynamic behavior of screw dislocations under shear stress. Dislocations are seen to display thermally-activated motion in most of the applied stress range, with a gradual transition to a viscous damping regime at high stresses. We find that one potential predicts a core transformation from compact to dissociated at finite temperature that affects the energetics of kink-pair production and impacts the mechanism of motion. We conclude that a modified embedded-atom potential achieves the best compromise in terms of static and dynamic screw dislocation properties, although at an expense of about ten-fold compared to central potentials. read less 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 C. Björkas, K. Nordlund, and M. Caturla, “Influence of the picosecond defect distribution on damage accumulation in irradiated α-Fe,” Physical Review B. 2012. link Times cited: 49 Abstract: The importance of the defect distribution produced in the fi… read more Abstract: The importance of the defect distribution produced in the first few picoseconds of a collision cascade on long-term damage evolution is studied with molecular dynamics and kinetic Monte Carlo (KMC) methods. Three different interatomic potentials are used to obtain the primary damage produced by energetic recoils in α-Fe. Contrary to previous results, a dependence of cluster-size distribution with recoil energy is obtained. Moreover, large variations in this distribution are observed depending on the interatomic potential. Using the results for 50 keV collision cascades, damage accumulation is modeled with KMC. The accumulation rate of damage visible under transmission electron microscopy predicted by KMC depends significantly on the database used for cascade damage and, therefore, on the interatomic potential. Based on these results, we show that the comparison of cluster-size distributions with experiments can be used to test the reliability of interatomic potentials. read less 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 M. Rajput, P. V. Subhash, and R. Srinivasan, “Displacement damage study in tungsten and iron for fusion neutron irradiation,” Fusion Engineering and Design. 2020. link Times cited: 6 A. Korchuganov, K. Zolnikov, and D. Kryzhevich, “Influence of free surface orientation on plasticity nucleation in BCC metals.” 2018. link Times cited: 0 T. Kumagai, K. Suzuki, A. Nomoto, S. Hara, and A. Takahashi, “Prediction of the Binding Energy of Self Interstitial Atoms in Alpha Iron by a Graph Neural Network,” Materialia. 2023. link Times cited: 0 T. D. Cuong and A. D. Phan, “Reconstructing the phase diagram of iron in the terapascal region via the statistical moment method,” Physical Review B. 2023. link Times cited: 0 B. Yao, Z. R. Liu, D. Legut, and R. F. Zhang, “Hybrid potential model with high feasibility and flexibility for metallic and covalent solids,” Physical Review B. 2023. link Times cited: 0 J. Hao, L. Casillas-Trujillo, and H. Xu, “Using lifetime of point defects for dislocation bias in bcc Fe,” Current Opinion in Solid State and Materials Science. 2022. 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 L. Wang, S.-liang Yan, M. Meng, K. Xue, and P. Li, “Twin boundary-assisted improvement of radiation resistance of iron: Defect evolution, mechanical properties, and deformation mechanism,” Journal of Nuclear Materials. 2022. link Times cited: 1 I. Toda-Caraballo, J. Wróbel, and D. Nguyen-Manh, “Generalized universal equation of states for magnetic materials: A novel formulation for an interatomic potential in Fe,” Physical Review Materials. 2022. link Times cited: 0 T. D. Pham, T. Nguyen, T. Terai, Y. Shibutani, M. Sugiyama, and K. Sato, “Interaction of Carbon and Extended Defects in α-Fe Studied by First-Principles Based Interatomic Potential,” MATERIALS TRANSACTIONS. 2022. link Times cited: 1 Y. Wang et al., “Machine-learning interatomic potential for radiation damage effects in bcc-iron,” Computational Materials Science. 2022. link Times cited: 7 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 M. Gilbert et al., “Perspectives on multiscale modelling and experiments to accelerate materials development for fusion,” Journal of Nuclear Materials. 2021. link Times cited: 33 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 I. Novoselov, D. Savin, and A. Yanilkin, “The effect of irradiation conditions on generation of defects and their clusters,” Journal of Nuclear Materials. 2021. link Times cited: 4 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 R. Alexander et al., “Interatomic potentials for irradiation-induced defects in iron,” Journal of Nuclear Materials. 2020. link Times cited: 13 V. Tikare, R. Devanathan, and M. Caturla, “List of Authors,” 2019 Panhellenic Conference on Electronics & Telecommunications (PACET). 2019. link Times cited: 0 Abstract: List of Authors… read more Abstract: List of Authors read less K. Li et al., “Determination of the accuracy and reliability of molecular dynamics simulations in estimating the melting point of iron: Roles of interaction potentials and initial system configurations,” Journal of Molecular Liquids. 2019. link Times cited: 8 K. Cherevko, D. Gavryushenko, V. Sysoev, T. Vlasenko, and L. Bulavin, “On the Mechanism of the Radiation Influence Upon the Structure and Thermodynamic Properties of Water,” Springer Proceedings in Physics. 2018. link Times cited: 0 A. Elzas and B. Thijsse, “Cohesive law describing crack growth at iron/precipitate interfaces,” Computational Materials Science. 2017. link Times cited: 8 M. Posselt, D. Murali, and M. Schiwarth, “Influence of phonon and electron excitations on the free energy of defect clusters in solids: A first-principles study,” arXiv: Materials Science. 2016. link Times cited: 7 L. Bulavin, D. A. Gavryshenko, K. Taradiy, N. Atamas, and V. M. Sysoev, “Influence of irradiation on the phase equilibrium parameters in liquids Bплiв paдiaцiйнogo oпponiнeннya нa пapaneTpi фaзoвoї piвнoвagi в piдiнax.” 2016. link Times cited: 0 C. P. Chui, W. Liu, Y. Xu, and Y. Zhou, “Molecular Dynamics Simulation of Iron — A Review.” 2015. link Times cited: 3 Abstract: Molecular dynamics (MD) is a technique of atomistic simulati… read more Abstract: Molecular dynamics (MD) is a technique of atomistic simulation which has facilitated scientific discovery of interactions among particles since its advent in the late 1950s. Its merit lies in incorporating statistical mechanics to allow for examination of varying atomic configurations at finite temperatures. Its contributions to materials science from modeling pure metal properties to designing nanowires is also remarkable. This review paper focuses on the progress of MD in understanding the behavior of iron — in pure metal form, in alloys, and in composite nanomaterials. It also discusses the interatomic potentials and the integration algorithms used for simulating iron in the literature. Furthermore, it reveals the current progress of MD in simulating iron by exhibiting some results in the literature. Finally, the review paper briefly mentions the development of the hardware and software tools for such large-scale computations. read less N. Anento and A. Serra, “Carbon–vacancy complexes as traps for self-interstitial clusters in Fe–C alloys,” Journal of Nuclear Materials. 2013. link Times cited: 38 M. Athènes, M. Marinica, and T. Jourdan, “Estimating time-correlation functions by sampling and unbiasing dynamically activated events.,” The Journal of chemical physics. 2012. link Times cited: 7 Abstract: Transition path sampling is a rare-event method that estimat… read more Abstract: Transition path sampling is a rare-event method that estimates state-to-state time-correlation functions in many-body systems from samples of short trajectories. In this framework, it is proposed to bias the importance function using the lowest Jacobian eigenvalue moduli along the dynamical trajectory. A lowest eigenvalue modulus is related to the lowest eigenvalue of the Hessian matrix and is evaluated here using the Lanczos algorithm as in activation-relaxation techniques. This results in favoring the sampling of activated trajectories and enhancing the occurrence of the rare reactive trajectories of interest, those corresponding to transitions between locally stable states. Estimating the time-correlation functions involves unbiasing the sample of simulated trajectories which is done using the multi-state Bennett acceptance ratio (MBAR) method. To assess the performance of our procedure, we compute the time-correlation function associated with the migration of a vacancy in α-iron. The derivative of the estimated time-correlation function yields a migration rate in agreement with the one given by transition state theory. Besides, we show that the information relative to rejected trajectories can be recycled within MBAR, resulting in a substantial speed-up. Unlike original transition path-sampling, our approach does not require computing the reversible work to confine the trajectory endpoints to a reactive state. read less E. Zarkadoula et al., “The nature of high-energy radiation damage in iron,” Journal of Physics: Condensed Matter. 2012. link Times cited: 95 Abstract: Understanding and predicting a material’s performance in res… read more Abstract: Understanding and predicting a material’s performance in response to high-energy radiation damage, as well as designing future materials to be used in intense radiation environments, requires knowledge of the structure, morphology and amount of radiation-induced structural changes. We report the results of molecular dynamics simulations of high-energy radiation damage in iron in the range 0.2–0.5 MeV. We analyze and quantify the nature of collision cascades both at the global and the local scale. We observe three distinct types of damage production and relaxation, including reversible deformation around the cascade due to elastic expansion, irreversible structural damage due to ballistic displacements and smaller reversible deformation due to the shock wave. We find that the structure of high-energy collision cascades becomes increasingly continuous as opposed to showing sub-cascade branching as reported previously. At the local length scale, we find large defect clusters and novel small vacancy and interstitial clusters. These features form the basis for physical models aimed at understanding the effects of high-energy radiation damage in structural materials. read less K. Trachenko, E. Zarkadoula, I. Todorov, M. Dove, D. Dunstan, and K. Nordlund, “Modeling high-energy radiation damage in nuclear and fusion applications,” Nuclear Instruments & Methods in Physics Research Section B-beam Interactions With Materials and Atoms. 2012. link Times cited: 25 M. Tschopp, K. Solanki, F. Gao, X. Sun, M. Khaleel, and M. Horstemeyer, “Probing grain boundary sink strength at the nanoscale: Energetics and length scales of vacancy and interstitial absorption by grain boundaries in α -Fe,” Physical Review B. 2012. link Times cited: 271 Abstract: The energetics and length scales associated with the interac… read more Abstract: The energetics and length scales associated with the interaction between point defects (vacancies and self-interstitial atoms) and grain boundaries in bcc Fe was explored. Molecular statics simulations were used to generate a grain boundary structure database that contained {approx}170 grain boundaries with varying tilt and twist character. Then, vacancy and self-interstitial atom formation energies were calculated at all potential grain boundary sites within 15 {angstrom} of the boundary. The present results provide detailed information about the interaction energies of vacancies and self-interstitial atoms with symmetric tilt grain boundaries in iron and the length scales involved with absorption of these point defects by grain boundaries. Both low- and high-angle grain boundaries were effective sinks for point defects, with a few low-{Sigma} grain boundaries (e.g., the {Sigma}3{l_brace}112{r_brace} twin boundary) that have properties different from the rest. The formation energies depend on both the local atomic structure and the distance from the boundary center. Additionally, the effect of grain boundary energy, disorientation angle, and {Sigma} designation on the boundary sink strength was explored; the strongest correlation occurred between the grain boundary energy and the mean point defect formation energies. Based on point defect binding energies, interstitials have {approx}80% more grain boundary sites permore » area and {approx}300% greater site strength than vacancies. Last, the absorption length scale of point defects by grain boundaries is over a full lattice unit larger for interstitials than for vacancies (mean of 6-7 {angstrom} versus 10-11 {angstrom} for vacancies and interstitials, respectively).« less read less J. Marian and V. Bulatov, “Stochastic cluster dynamics method for simulations of multispecies irradiation damage accumulation,” Journal of Nuclear Materials. 2011. link Times cited: 76 G. Bonny, R. Pasianot, E. Zhurkin, and M. Hou, “Determination of the phase diagram from interatomic potentials: The iron-chromium case,” Computational Materials Science. 2011. link Times cited: 17 R. Devanathan, “Interatomic Potentials for Nuclear Materials,” Handbook of Materials Modeling. 2020. link Times cited: 1 C. Ortiz, L. Lunéville, and D. Simeone, “Binary Collision Approximation.” 2020. link Times cited: 1 L. Malerba, “Large Scale Integrated Materials Modeling Programs.” 2020. link Times cited: 2 J. J. Möller and E. Bitzek, “Atomic-scale modeling of elementary processes during the fatigue of metallic materials: from crack initiation to crack-microstructure interactions.” 2018. link Times cited: 1 R. Stoller and E. Zarkadoula, “Primary Radiation Damage Formation in Solids.” 2014. link Times cited: 11 L. Malerba, “Multi-scale modelling of irradiation effects in nuclear power plant materials.” 2010. link Times cited: 3 Abstract: Abstract: This chapter surveys the computer-based multi-scal… read more Abstract: Abstract: This chapter surveys the computer-based multi-scale modelling approaches currently being used to develop physical models of the effects of radiation on nuclear materials. The focus is on the problem of radiation-induced hardening (and embrittlement) in steels, limited to the scales ranging from the nucleus to the single crystal. First, the multi-scale nature of radiation effects is illustrated, including examples of microstructural and mechanical property changes observed in steels used in nuclear reactors. Then the chapter discusses the fundamental ideas upon which the multi-scale modelling approach is based. Next, an overview of the techniques of use in a multi-scale modelling framework is given, with an example of how these can be integrated. A discussion of the state-of-the-art and other general remarks conclude the chapter. read less G. dos Santos, R. Meyer, D. Tramontina, E. Bringa, and H. Urbassek, “Spin-lattice-dynamics analysis of magnetic properties of iron under compression,” Scientific Reports. 2023. link Times cited: 0 J. Chapman and P. Ma, “A machine-learned spin-lattice potential for dynamic simulations of defective magnetic iron,” Scientific Reports. 2022. link Times cited: 5 A. Goryaeva et al., “Efficient and transferable machine learning potentials for the simulation of crystal defects in bcc Fe and W,” Physical Review Materials. 2021. link Times cited: 20 Abstract: .… read more Abstract: . read less F. Moreno, S. Davis, and J. Peralta, “A portable and flexible implementation of the Wang-Landau algorithm in order to determine the density of states,” Comput. Phys. Commun. 2021. link Times cited: 4 A. Goryaeva, C. Lapointe, C. Dai, J. Dérès, J. Maillet, and M. Marinica, “Reinforcing materials modelling by encoding the structures of defects in crystalline solids into distortion scores,” Nature Communications. 2020. link Times cited: 27 Q. Yu et al., “Understanding hydrogen retention in damaged tungsten using experimentally-guided models of complex multispecies evolution,” Nuclear Fusion. 2020. link Times cited: 11 Abstract: Fuel retention in plasma facing tungsten components is a cri… read more Abstract: Fuel retention in plasma facing tungsten components is a critical phenomenon affecting the mechanical integrity and radiological safety of fusion reactors. It is known that hydrogen can become trapped in small defect clusters, internal surfaces, dislocations, and/or impurities, and so it is common practice to seed W subsurfaces with irradiation defects in an attempt to precondition the system to absorb hydrogen. The amount of H can later be tallied by performing careful thermal desorption tests where released temperature peaks are mapped to specific binding energies of hydrogen to defect clusters and/or microstructural features of the material. While this provides useful information about the potential trapping processes, modeling can play an important role in elucidating the detailed microscopic mechanisms that lead to hydrogen retention in damaged tungsten. In this paper, we develop a detailed kinetic model of hydrogen penetration and trapping inspired by recent experiments combining ion irradiation, hydrogen plasma exposure, and thermal desorption. We use the stochastic cluster dynamics method to solve the system of coupled partial differential equations representing the mean field description of the multispecies system. The model resolves the spatial distribution of defects and hydrogen clusters during the three processes carried out experimentally and is parameterized with information from atomistic calculations. We find that the calculated thermal desorption spectra are broadly characterized by three H emission regions: (i) a low temperature one where dislocations are the main contributors to the release peaks; (ii) an intermediate one governed by hydrogen release from small overpressurized clusters with multiple overlapping peaks, and (iii) a high temperature one defined by clean isolated emission peaks from large underpressurized bubbles. These three temperature intervals are seen to largely correlate with the depth at which the clusters are found. The relevance of the ‘super abundant’ vacancy mechanism is assessed, finding that its main role is to transfer more clusters from the intermediate to the high temperature regions as its relevance increases. We find this picture to be in very good agreement with the experiments, adding confidence to the predictive potential of the models and their useto understand irradiation damage and plasma exposure effects in plasma facing components. read less J. Meiser and H. Urbassek, “α ↔ γ phase transformation in iron: comparative study of the influence of the interatomic interaction potential,” Modelling and Simulation in Materials Science and Engineering. 2020. link Times cited: 6 Abstract: Only few available interatomic interaction potentials implem… read more Abstract: Only few available interatomic interaction potentials implement the α ↔ γ phase transformation in iron by featuring a stable low-temperature bcc and high-temperature fcc lattice structure. Among these are the potentials by Meyer and Entel (1998 Phys. Rev. B 57 5140), by Müller et al (2007 J. Phys.: Condens. Matter 19 326220) and by Lee et al (2012 J. Phys.: Condens. Matter 24 225404). We study how these potentials model the phase transformation during heating and cooling; in order to help initiating the transformation, the simulation volume contains a grain boundary. For the martensitic transformation occurring on cooling an fcc structure, we additionally study two potentials that only implement a stable bcc structure of iron, by Zhou et al (2004 Phys. Rev. B 69 144113) and by Mendelev et al (2003 Philos. Mag. 83 3977). We find that not only the transition temperature depends on the potential, but that also the height of the energy barrier between fcc and bcc phase governs whether the transformation takes place at all. In addition, details of the emerging microstructure depend on the potential, such as the fcc/hcp fraction formed in the α → γ transformation, or the twinning induced in and the lattice orientation of the bcc phase in the γ → α transformation. read less R. Meyer et al., “Vibrational and magnetic signatures of extended defects in Fe,” The European Physical Journal B. 2020. link Times cited: 5 A. Lopez-Cazalilla, F. Djurabekova, A. Ilinov, C. Fridlund, and K. Nordlund, “Direct observation of ion-induced self-organization and ripple propagation processes in atomistic simulations,” Materials Research Letters. 2020. link Times cited: 12 Abstract: ABSTRACT Patterns on sand generated by blowing winds are one… read more Abstract: ABSTRACT Patterns on sand generated by blowing winds are one of the most commonly seen phenomena driven by such a self-organization process, as has been observed at the nanoscale after ion irradiation. The origins of this effect have been under debate for decades. Now, a new methodology allows to simulate directly the ripple formation by high-fluence ion-irradiation. Since this approach does not pre-assume a mechanism to trigger self-organization, it can provide answers to the origin of the ripple formation mechanism. The surface atom displacement and a pile-up effect are the driving force of ripple formation, analogously to the macroscopic one. IMPACT STATEMENT The presented model allows to follow the ripple formation and propagation in different steps, at the atomic level, for the first time under low irradiation energies. GRAPHICAL ABSTRACT read less W. Dednam et al., “Directional bonding explains the high conductance of atomic contacts in bcc metals,” Physical Review B. 2019. link Times cited: 3 Abstract: Atomic-sized junctions of iron, created by controlled ruptur… read more Abstract: Atomic-sized junctions of iron, created by controlled rupture, present unusually high values of conductance compared to other metals. This result is counter-intuitive since, at the nanoscale, body-centered cubic metals are expected to exhibit lower coordination than face-centered cubic metals. In this work, classical molecular dynamics simulations of contact rupture, using an interatomic potential that accounts for directional bonding, yield highly-coordinated stable structures before rupture, unlike an isotropic bonding potential, which results in the expected stable single-atom contacts. Density functional theory electronic transport calculations show that conductance values of these highly coordinated and highly stable structures, can explain the experimentally measured values for conductance of body-centered cubic atomic contacts, thus revealing the important role of directional bonding in these metals. read less K. Nordlund et al., “Primary radiation damage: A review of current understanding and models,” Journal of Nuclear Materials. 2018. link Times cited: 325 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 X. Zhang, B. Grabowski, T. Hickel, and J. Neugebauer, “Calculating free energies of point defects from ab initio,” Computational Materials Science. 2018. link Times cited: 48 H. Wang, N. Gao, G. Lu, and Z. Yao, “Effects of temperature and point defects on the stability of C15 Laves phase in iron: A molecular dynamics investigation,” Chinese Physics B. 2018. link Times cited: 3 L. Pártay, “On the performance of interatomic potential models of iron: Comparison of the phase diagrams,” Computational Materials Science. 2018. link Times cited: 19 B. Cheng, A. Paxton, and M. Ceriotti, “Hydrogen Diffusion and Trapping in α-Iron: The Role of Quantum and Anharmonic Fluctuations.,” Physical review letters. 2018. link Times cited: 25 Abstract: We investigate the thermodynamics and kinetics of a hydrogen… read more Abstract: We investigate the thermodynamics and kinetics of a hydrogen interstitial in magnetic α-iron, taking account of the quantum fluctuations of the proton as well as the anharmonicities of lattice vibrations and hydrogen hopping. We show that the diffusivity of hydrogen in the lattice of bcc iron deviates strongly from an Arrhenius behavior at and below room temperature. We compare a quantum transition state theory to explicit ring polymer molecular dynamics in the calculation of diffusivity. We then address the trapping of hydrogen by a vacancy as a prototype lattice defect. By a sequence of steps in a thought experiment, each involving a thermodynamic integration, we are able to separate out the binding free energy of a proton to a defect into harmonic and anharmonic, and classical and quantum contributions. We find that about 30% of a typical binding free energy of hydrogen to a lattice defect in iron is accounted for by finite temperature effects, and about half of these arise from quantum proton fluctuations. This has huge implications for the comparison between thermal desorption and permeation experiments and standard electronic structure theory. The implications are even greater for the interpretation of muon spin resonance experiments. read less A. Mutter, B. Wang, J. Meiser, P. Umstätter, and H. Urbassek, “Magnetic structure of [0 0 1] tilt grain boundaries in bcc Fe studied via magnetic potentials,” Philosophical Magazine. 2017. link Times cited: 4 Abstract: Using magnetic potentials and a molecular statics approach, … read more Abstract: Using magnetic potentials and a molecular statics approach, we study the changes in the magnetic structure of bcc Fe in the vicinity of grain boundaries (GBs). We focus on symmetric tilt GBs around the [0 0 1] axis with a tilt angle between 7 and 53. We find that immediately in the GB plane, the deviations in the magnetic moments from the bulk value are most pronounced. The distribution of moments in the GB plane is modulated according to the periodicity of the coincidence site lattice. In the direction perpendicular to the GB plane, the moments decay exponentially towards the bulk value; the decay length increases with decreasing tilt angle. This dependence can be explained by the well-known stress field around GBs. read less D. Dragoni, T. Daff, G. Csányi, and N. Marzari, “Achieving DFT accuracy with a machine-learning interatomic potential: thermomechanics and defects in bcc ferromagnetic iron,” arXiv: Materials Science. 2017. link Times cited: 167 Abstract: We show that the Gaussian Approximation Potential machine le… read more Abstract: We show that the Gaussian Approximation Potential machine learning framework can describe complex magnetic potential energy surfaces, taking ferromagnetic iron as a paradigmatic challenging case. The training database includes total energies, forces, and stresses obtained from density-functional theory in the generalized-gradient approximation, and comprises approximately 150,000 local atomic environments, ranging from pristine and defected bulk configurations to surfaces and generalized stacking faults with different crystallographic orientations. We find the structural, vibrational and thermodynamic properties of the GAP model to be in excellent agreement with those obtained directly from first-principles electronic-structure calculations. There is good transferability to quantities, such as Peierls energy barriers, which are determined to a large extent by atomic configurations that were not part of the training set. We observe the benefit and the need of using highly converged electronic-structure calculations to sample a target potential energy surface. The end result is a systematically improvable potential that can achieve the same accuracy of density-functional theory calculations, but at a fraction of the computational cost. read less A. Elzas and B. Thijsse, “Dislocation impacts on iron/precipitate interfaces under shear loading,” Modelling and Simulation in Materials Science and Engineering. 2016. link Times cited: 12 Abstract: Molecular dynamics simulations are performed to obtain a bet… read more Abstract: Molecular dynamics simulations are performed to obtain a better understanding of the interactions of single dislocations and dislocation pile-ups with interfaces between iron and a precipitate. The material properties of the precipitate material and the iron-precipitate interaction are varied to understand the influence of interface structure, interface strength and precipitate stiffness on these interactions under shear loading. Our main findings are: (1) the interface adhesion is determined by a combination of the atomic interactions across the interface and the interface structure, (2) the interface structure is the key factor determining the dislocation accommodation capability of the interface: very strong semi-coherent interfaces do accommodate dislocations, while only very weak coherent interfaces are capable of doing this, and (3) a strong precipitate prevents slip transfer into the precipitate. Results of this study combined with those of a forthcoming study under tensile loading can be used to improve the description of interface decohesion in existing larger-scale models, such as discrete dislocation plasticity. read less A. Korchuganov, V. Chernov, K. Zolnikov, D. S. Kryzhevich, and S. Psakhie, “MD simulation of primary radiation damage in metals with internal structure,” Inorganic Materials: Applied Research. 2016. link Times cited: 11 D. Dragoni, D. Ceresoli, and N. Marzari, “Vibrational and thermoelastic properties of bcc iron from selected EAM potentials,” Computational Materials Science. 2016. link Times cited: 7 G. Lv, H. Zhang, X. He, W. Yang, and Y. Su, “Vacancy enhanced formation and phase transition of Cu-rich precipitates in α - iron under neutron irradiation,” AIP Advances. 2016. link Times cited: 2 Abstract: In this paper, we employed both molecular statics and molecu… read more Abstract: In this paper, we employed both molecular statics and molecular dynamics simulation methods to investigate the role of vacancies in the formation and phase transition of Cu-rich precipitates in α-iron. The results indicated that vacancies promoted the diffusion of Cu atoms to form Cu-rich precipitates. After Cu-rich precipitates formed, they further trapped vacancies. The supersaturated vacancy concentration in the Cu-rich precipitate induced a shear strain, which triggered the phase transition from bcc to fcc structure by transforming the initial bcc (110) plane into fcc (111) plane. In addition, the formation of the fcc-twin structure and the stacking fault structure in the Cu-rich precipitates was observed in dynamics simulations. read less D. Terentyev, A. Bakaev, D. V. Neck, and E. Zhurkin, “Glide of dislocations in <1 1 1>3 2 1 slip system: an atomistic study,” Philosophical Magazine. 2016. link Times cited: 5 Abstract: Atomistic calculations are performed to investigate plastic … read more Abstract: Atomistic calculations are performed to investigate plastic slip in the <1 1 1>{3 2 1} system in body-centred cubic iron. Several modern interatomic potentials, developed over the last decade, are applied to compute the stacking fault γ-line energy in the {3 2 1} plane and the results are compared with the ab initio prediction. The applied potentials have shown strong deviations, but several potentials acquired good qualitative agreement with the ab initio data. Depending on the applied potential, the lowest value of the Peierls stress for the edge dislocation (ED) is 50 MPa (Ackland and Bacon from 1997) and the highest is 550 MPa (Dudarev and Derlet from 2005), while for the screw dislocation it is much higher, in the range 1–2 GPa. At finite temperature, however, the flow stress of the ED is found to decrease exponentially reaching a negligible value at about 200 K, irrespective of the applied potential. On the basis of the data obtained using Ackland–Mendelev potential from 2004, we conclude that the slip resistance of the <1 1 1>{3 2 1} system is in between the resistance of the <1 1 1>{1 1 0} and <1 1 1>{1 1 2} slip systems. read less H. Song and J. Hoyt, “An atomistic simulation study of the crystallographic orientation relationships during the austenite to ferrite transformation in pure Fe,” Modelling and Simulation in Materials Science and Engineering. 2015. link Times cited: 21 Abstract: Molecular dynamics (MD) simulations on a model of pure Fe ha… read more Abstract: Molecular dynamics (MD) simulations on a model of pure Fe have been used in the investigation of solid-state nucleation of a body-centered-cubic (BCC) phase from a polycrystalline face-centered-cubic (FCC) matrix. A neighbor vector analysis (NVA) method has been introduced and it is shown how the NVA can be used to determine the misorientation of grain or interphase boundaries. In particular, the NVA was utilized to identify the orientation relationships (ORs) of several BCC nuclei and three special ORs were tested, namely the Kurdjumov-Sachs (KS), Nishiyama–Wassermann (NW) and Pitsch (P). From several quasi-2D simulations, it was found that all stable nuclei at grain boundaries formed at least one orientation relationship with the parent grains that was consistent with either the KS or NW relationship. Several initial MD simulation cells, which prohibited the formation of special ORs, were also examined and in these simulations no nucleation was observed after long run times. In addition, the {1 1 1}γ//{1 1 0}α ?> orientation was detected in all mobile phase boundaries. Consistent with experimental findings, these observations demonstrate the importance of this high coherency atomic plane during both the nucleation and growth process. The nucleation and phase boundary characteristics identified here may provide important insights into the nucleation rate and grain orientation of more general solid state nucleation processes. read less A. B. Sivak, P. A. Sivak, V. A. Romanov, and V. M. Chernov, “Effect of external stresses on efficiency of dislocation sinks in BCC (Fe, V) and FCC (Cu) crystals,” Inorganic Materials: Applied Research. 2015. link Times cited: 4 H. Xu, R. Stoller, L. Béland, and Y. Osetsky, “Self-Evolving Atomistic Kinetic Monte Carlo Simulations of Defects in Materials,” Computational Materials Science. 2015. link Times cited: 31 Y. Zhang, X. Bai, M. Tonks, and S. B. Biner, “Formation of prismatic loops from C15 Laves phase interstitial clusters in body-centered cubic iron,” Scripta Materialia. 2015. link Times cited: 48 K. Qi, J. Zhao, and G. Wang, “A density functional theory study of ethylene hydrogenation on MgO- and γ-Al2O3-supported carbon-containing Ir4 clusters.,” Physical chemistry chemical physics : PCCP. 2015. link Times cited: 15 Abstract: Density functional theory was used to investigate the reacti… read more Abstract: Density functional theory was used to investigate the reaction mechanisms of ethylene hydrogenation on MgO(100)- and γ-Al2O3(110)-supported carbon-containing Ir4 clusters. The cluster supported on γ-Al2O3(110) is more active than that on MgO(100), which is consistent with experimental observations. The present calculations show that the binding energies of reactants on the carbon-containing Ir4 cluster are weaker on the γ-Al2O3 supported catalysts compared to the MgO supported Ir cluster. This relatively weak adsorption energy of ethylene on the γ-Al2O3 surface means that ethylene desorption is easier, hence a higher catalytic activity is achieved. To gain further understanding, the energy decomposition method and micro-kinetic analysis are also introduced. read less N. Gunkelmann, D. Tramontina, E. Bringa, and H. Urbassek, “Interplay of plasticity and phase transformation in shock wave propagation in nanocrystalline iron,” New Journal of Physics. 2014. link Times cited: 30 Abstract: Strong shock waves create not only plasticity in Fe, but als… read more Abstract: Strong shock waves create not only plasticity in Fe, but also phase transform the material from its bcc phase to the high-pressure hcp phase. We perform molecular-dynamics simulations of large, 8-million atom nanocrystalline Fe samples to study the interplay between these two mechanisms. We compare results for a potential that describes dislocation generation realistically but excludes phase change with another which in addition faithfully features the bcc → hcp transformation. With increasing shock strength, we find a transition from a two-wave structure (elastic and plastic wave) to a three-wave structure (an additional phase-transformation wave), in agreement with experiment. Our results demonstrate that the phase transformation is preceded by dislocation generation at the grain boundaries (GBs). Plasticity is mostly given by the formation of dislocation loops, which cross the grains and leave behind screw dislocations. We find that the phase transition occurs for a particle velocity between 0.6 and 0.7 km s−1. The phase transition takes only about 10 ps, and the transition time decreases with increasing shock pressure. read less G. Bonny, D. Terentyev, A. Bakaev, P. Grigorev, and D. V. Neck, “Many-body central force potentials for tungsten,” Modelling and Simulation in Materials Science and Engineering. 2014. link Times cited: 79 Abstract: Tungsten and tungsten-based alloys are the primary candidate… read more Abstract: Tungsten and tungsten-based alloys are the primary candidate materials for plasma facing components in fusion reactors. The exposure to high-energy radiation, however, severely degrades the performance and lifetime limits of the in-vessel components. In an effort to better understand the mechanisms driving the materials' degradation at the atomic level, large-scale atomistic simulations are performed to complement experimental investigations. At the core of such simulations lies the interatomic potential, on which all subsequent results hinge. In this work we review 19 central force many-body potentials and benchmark their performance against experiments and density functional theory (DFT) calculations. As basic features we consider the relative lattice stability, elastic constants and point-defect properties. In addition, we also investigate extended lattice defects, namely: free surfaces, symmetric tilt grain boundaries, the 1/2〈1 1 1〉{1 1 0} and 1/2〈1 1 1〉 {1 1 2} stacking fault energy profiles and the 1/2〈1 1 1〉 screw dislocation core. We also provide the Peierls stress for the 1/2〈1 1 1〉 edge and screw dislocations as well as the glide path of the latter at zero Kelvin. The presented results serve as an initial guide and reference list for both the modelling of atomically-driven phenomena in bcc tungsten, and the further development of its potentials. read less L. Dezerald, M. Marinica, L. Ventelon, D. Rodney, and F. Willaime, “Stability of self-interstitial clusters with C15 Laves phase structure in iron,” Journal of Nuclear Materials. 2014. link Times cited: 34 J. J. Möller and E. Bitzek, “Comparative study of embedded atom potentials for atomistic simulations of fracture in α-iron,” Modelling and Simulation in Materials Science and Engineering. 2014. link Times cited: 50 Abstract: Atomistic simulations play a crucial role in advancing our u… read more Abstract: Atomistic simulations play a crucial role in advancing our understanding of the crack-tip processes that take place during fracture of semi-brittle materials like α-iron. As with all atomistic simulations, the results of such simulations however depend critically on the underlying atomic interaction model. Here, we present a systematic study of eight α-iron embedded atom method potentials used to model cracks subjected to plane strain mode-I loading conditions in six different crystal orientations. Molecular statics simulations are used to determine the fracture behavior (cleavage, dislocation emission, twinning) and the critical stress intensity factor KIc. The structural transformations in front of the crack tips, and in particular the occurrence of {1 1 0} planar faults, are analyzed in detail and related to the strain-dependent generalized stacking fault energy curve. The simulation results are discussed in terms of theoretical fracture criteria and compared to recent experimental data. The different potentials are ranked according to their capability to model the experimentally observed fracture behavior. read less M. E. Ford, R. Drautz, T. Hammerschmidt, and D. Pettifor, “Convergence of an analytic bond-order potential for collinear magnetism in Fe,” Modelling and Simulation in Materials Science and Engineering. 2014. link Times cited: 20 Abstract: Analytic bond-order potentials (BOPs) for magnetic transitio… read more Abstract: Analytic bond-order potentials (BOPs) for magnetic transition metals are applied for pure iron as described by an orthogonal d-valent tight-binding (TB) model. Explicit analytic equations for the gradients of the binding energy with respect to the Hamiltonian on-site levels are presented, and are then used to minimize the energy with respect to the magnetic moments, which is equivalent to a TB self-consistency scheme. These gradients are also used to calculate the exact forces, consistent with the energy, necessary for efficient relaxations and molecular dynamics. The Jackson kernel is used to remove unphysical negative densities of states, and approximations for the asymptotic recursion coefficients are examined. BOP, TB and density functional theory results are compared for a range of bulk and defect magnetic structures. The BOP energies and magnetic moments for bulk structures are shown to converge with increasing numbers of moments, with nine moments sufficient for a quantitative comparison of structural energy differences. The formation energies of simple defects such as the monovacancies and divacancies also converge rapidly. Other physical quantities, such as the position of the high-spin to low-spin transition in ferromagnetic fcc (face centred cubic) iron, surface peaks in the local density of states, the elastic constants and the formation energies of the self-interstitial atom defects, require higher moments for convergence. read less K. Henriksson, C. Björkas, and K. Nordlund, “Atomistic simulations of stainless steels: a many-body potential for the Fe–Cr–C system,” Journal of Physics: Condensed Matter. 2013. link Times cited: 65 Abstract: Stainless steels found in real-world applications usually ha… read more Abstract: Stainless steels found in real-world applications usually have some C content in the base Fe–Cr alloy, resulting in hard and dislocation-pinning carbides—Fe3C (cementite) and Cr23C6—being present in the finished steel product. The higher complexity of the steel microstructure has implications, for example, for the elastic properties and the evolution of defects such as Frenkel pairs and dislocations. This makes it necessary to re-evaluate the effects of basic radiation phenomena and not simply to rely on results obtained from purely metallic Fe–Cr alloys. In this report, an analytical interatomic potential parameterization in the Abell–Brenner–Tersoff form for the entire Fe–Cr–C system is presented to enable such calculations. The potential reproduces, for example, the lattice parameter(s), formation energies and elastic properties of the principal Fe and Cr carbides (Fe3C, Fe5C2, Fe7C3, Cr3C2, Cr7C3, Cr23C6), the Fe–Cr mixing energy curve, formation energies of simple C point defects in Fe and Cr, and the martensite lattice anisotropy, with fair to excellent agreement with empirical results. Tests of the predictive power of the potential show, for example, that Fe–Cr nanowires and bulk samples become elastically stiffer with increasing Cr and C concentrations. High-concentration nanowires also fracture at shorter relative elongations than wires made of pure Fe. Also, tests with Fe3C inclusions show that these act as obstacles for edge dislocations moving through otherwise pure Fe. read less M. Marinica et al., “Interatomic potentials for modelling radiation defects and dislocations in tungsten,” Journal of Physics: Condensed Matter. 2013. link Times cited: 258 Abstract: We have developed empirical interatomic potentials for study… read more Abstract: We have developed empirical interatomic potentials for studying radiation defects and dislocations in tungsten. The potentials use the embedded atom method formalism and are fitted to a mixed database, containing various experimentally measured properties of tungsten and ab initio formation energies of defects, as well as ab initio interatomic forces computed for random liquid configurations. The availability of data on atomic force fields proves critical for the development of the new potentials. Several point and extended defect configurations were used to test the transferability of the potentials. The trends predicted for the Peierls barrier of the 1 2 ⟨ 111 ⟩ ?> screw dislocation are in qualitative agreement with ab initio calculations, enabling quantitative comparison of the predicted kink-pair formation energies with experimental data. read less V. Jansson and L. Malerba, “Simulation of the nanostructure evolution under irradiation in Fe-C alloys,” Journal of Nuclear Materials. 2013. link Times cited: 51 E. Zarkadoula et al., “Electronic effects in high-energy radiation damage in iron,” Journal of Physics: Condensed Matter. 2013. link Times cited: 52 Abstract: Electronic effects have been shown to be important in high-e… read more Abstract: Electronic effects have been shown to be important in high-energy radiation damage processes where a high electronic temperature is expected, yet their effects are not currently understood. Here, we perform molecular dynamics simulations of high-energy collision cascades in α-iron using a coupled two-temperature molecular dynamics (2T-MD) model that incorporates both the effects of electronic stopping and electron–phonon interaction. We subsequently compare it with the model employing electronic stopping only, and find several interesting novel insights. The 2T-MD results in both decreased damage production in the thermal spike and faster relaxation of the damage at short times. Notably, the 2T-MD model gives a similar amount of final damage at longer times, which we interpret to be the result of two competing effects: a smaller amount of short-time damage and a shorter time available for damage recovery. read less G. Bonny, N. Castin, J. Bullens, A. Bakaev, T. Klaver, and D. Terentyev, “On the mobility of vacancy clusters in reduced activation steels: an atomistic study in the Fe–Cr–W model alloy,” Journal of Physics: Condensed Matter. 2013. link Times cited: 29 Abstract: Reduced activation steels are considered as structural mater… read more Abstract: Reduced activation steels are considered as structural materials for future fusion reactors. Besides iron and the main alloying element chromium, these steels contain other minor alloying elements, typically tungsten, vanadium and tantalum. In this work we study the impact of chromium and tungsten, being major alloying elements of ferritic Fe–Cr–W-based steels, on the stability and mobility of vacancy defects, typically formed under irradiation in collision cascades. For this purpose, we perform ab initio calculations, develop a many-body interatomic potential (EAM formalism) for large-scale calculations, validate the potential and apply it using an atomistic kinetic Monte Carlo method to characterize the lifetime and diffusivity of vacancy clusters. To distinguish the role of Cr and W we perform atomistic kinetic Monte Carlo simulations in Fe–Cr, Fe–W and Fe–Cr–W alloys. Within the limitation of transferability of the potentials it is found that both Cr and W enhance the diffusivity of vacancy clusters, while only W strongly reduces their lifetime. The cluster lifetime reduction increases with W concentration and saturates at about 1–2 at.%. The obtained results imply that W acts as an efficient ‘breaker’ of small migrating vacancy clusters and therefore the short-term annealing process of cascade debris is modified by the presence of W, even in small concentrations. read less D. Terentyev, N. Castin, and C. Ortiz, “Correlated recombination and annealing of point defects in dilute and concentrated Fe–Cr alloys,” Journal of Physics: Condensed Matter. 2012. link Times cited: 12 Abstract: In this work, we present a comprehensive combined modelling … read more Abstract: In this work, we present a comprehensive combined modelling approach to study the annealing of lattice defects in dilute and concentrated metallic alloys. The developed approach consists in the combination of molecular dynamics, atomistic kinetic Monte Carlo (AKMC) and mean field rate theory methods, linked at appropriate time and space scales. For the first time, the AKMC tool has been designed to model the evolution of point defects (both vacancies and self-interstitial atoms) in random concentrated alloys, taking into account the influence of lattice distortion on the local migration energy barrier due to the mutual interaction of point defects and solutes. Good accuracy and outstanding speed of calculations has been achieved by introducing the artificial neural network regression as an engine of the AKMC applied to calculate migration barriers for mobile defects. The developed method was applied to study correlated recombination in bcc Fe and random Fe–Cr alloys, aiming at the reproduction of a set of experimental studies after electron irradiation. The obtained results agree well with the available experimental data, implying that the developed modelling procedure correctly captures the undergoing physical process. read less H. Hou, R. Wang, J. Wang, X. Liu, G. Chen, and P. Huang, “An analytic bond-order potential for the Fe–Cu system,” Modelling and Simulation in Materials Science and Engineering. 2012. link Times cited: 5 Abstract: An angular-dependent analytic bond-order potential (ABOP) fo… read more Abstract: An angular-dependent analytic bond-order potential (ABOP) for copper and Fe–Cu system was developed, based on the ABOP of pure iron introduced by Müller et al (2007 J. Phys.: Condens. Matter 19 326220). The potential parameters for the present ABOP model of copper were determined by fitting to the experimental data of the basic properties of fcc Cu and ab initio calculated properties of bcc Cu. The model predicts the vacancy formation energy in good agreement with the experimental result, although no vacancy formation information was used in the fitting of the model parameters. The melting point of Cu is also properly reproduced. The Fe–Cu binary system was described by adding two independent cross parameters in the potential model. The cross parameters were fitted using the ab initio data of the formation energies and lattice parameters of fictitious Fe–Cu alloys. The potential was applied to investigate the point defects and small defect clusters in dilute Fe–Cu alloys. The results were compared with the ab initio data and the values obtained with other potentials. read less G. Bonny, R. Pasianot, D. Terentyev, and L. Malerba, “Iron chromium potential to model high-chromium ferritic alloys,” Philosophical Magazine. 2011. link Times cited: 73 Abstract: We present an Fe–Cr interatomic potential to model high-Cr f… read more Abstract: We present an Fe–Cr interatomic potential to model high-Cr ferritic alloys. The potential is fitted to thermodynamic and point-defect properties obtained from density functional theory (DFT) calculations and experiments. The developed potential is also benchmarked against other potentials available in literature. It shows particularly good agreement with the DFT obtained mixing enthalpy of the random alloy, the formation energy of intermetallics and experimental excess vibrational entropy and phase diagram. In addition, DFT calculated point-defect properties, both interstitial and substitutional, are well reproduced, as is the screw dislocation core structure. As a first validation of the potential, we study the precipitation hardening of Fe–Cr alloys via static simulations of the interaction between Cr precipitates and screw dislocations. It is concluded that the description of the dislocation core modification near a precipitate might have a significant influence on the interaction mechanisms observed in dynamic simulations. read less L. Malerba et al., “Ab initio calculations and interatomic potentials for iron and iron alloys : Achievements within the Perfect Project,” Journal of Nuclear Materials. 2010. link Times cited: 65 Z. SHEN, D. AI, S. LV, J. Gao, W. LAI, and Z. LI, “The evolution of matrix damage under irradiation in Fe-C alloy by OKMC simulation,” Acta Physica Sinica. 2022. link Times cited: 0 Abstract: The effect of carbon traps in Fe-C alloys on matrix defects … read more Abstract: The effect of carbon traps in Fe-C alloys on matrix defects and the evolution of matrix defects in Fe-C alloys under irradiation were investigated in this paper. The Object kinetic Monte Carlo (OKMC) modeling is carried out and to establish a bridge between the micro-computational simulation data and the macro-experimental data. The simulation results verify the evolution of the carbon (C)-vacancy (Vac) complex under ideal conditions, and at relatively low temperatures, the complex is mainly C-Vac2. Based on the assumption of complex traps, the paper simulates the evolution of matrix defects in Fe-C systems under irradiation conditions. It is verified that the carbon vacancy complex has an obvious trapping effect on matrix defects, and the evolution simulation of matrix defects in the Fe-C system under irradiation conditions can obtain results consistent with the experiments. Furthermore, the effective approximate parameters used in the simulation are compared and discussed, which would provide basic support for the research on the evolution of iron-based alloy irradiation defects. read less A. B. Sivak, P. A. Sivak, V. A. Romanov, and V. M. Chernov, “DIFFUSION OF HYGROGEN IN DISLOCATIONS ELASTIC FIELDS IN IRON,” Problems of Atomic Science and Technology, Ser. Thermonuclear Fusion. 2015. link Times cited: 0 Abstract: Исследовано влияние полей напряжений дислокаций на их стоков… read more Abstract: Исследовано влияние полей напряжений дислокаций на их стоковую эффективность для межузельных атомов водорода для температур 293 и 600 К и дислокационной плотности 310 м в ОЦК-кристалле железа. Рассмотрены прямолинейные полные винтовые и краевые дислокации в основных системах скольжения {110}, {112}, {100}, {110}. Диффузия дефектов моделировалась методом кинетического Монте-Карло. Энергия взаимодействия дефектов с дислокациями рассчитана методом анизотропной теории упругости. Упругие поля дислокаций меняют эффективность стоков не более чем на 25% от величины эффективности невзаимодействующего линейного стока при комнатной температуре. Упругие поля краевых дислокаций увеличивают эффективность дислокационных стоков, винтовых — либо уменьшают (в случае дислокаций с вектором Бюргерса типа 1⁄2 ), либо не изменяют (в случае дислокаций с вектором Бюргерса ). При температуре выше 600 К дислокации в основном оказывают влияние на поведение водорода в ОЦК-железе за счёт большой энергии связи атома водорода с ядрами дислокаций. read less H. Jin, “Atomistic simulations of solute-interface interactions in iron.” 2014. link Times cited: 6 Abstract: The kinetics of the recrystallization and austenite-ferrite … read more Abstract: The kinetics of the recrystallization and austenite-ferrite (fcc-bcc) phase transformation in steels are markedly affected by substitutional alloying elements. Nevertheless, the detailed mechanisms of their interaction with the grain boundaries and interfaces are not fully understood. Using density functional theory, we determine the segregation energies of commonly used alloying elements (e.g. Nb, Mo, Mn, Si, Cr, Ni) in the Σ5 (013) tilt grain boundary in bcc and fcc Fe, and the bcc-fcc interfaces. We find a strong interaction between large solutes (e.g. Nb, Mo and Ti) and grain boundaries or interfaces that is consistent with experimental observations of the effects of these alloying elements on delaying recrystallization and the austenite-to-ferrite transformation in low-carbon steels. In addition, we compute the solute-solute interactions as a function of solute pair distance in the grain boundaries and interfaces, which suggest co-segregation for these large solutes at intermediate distances in striking contrast to the bulk. Besides the prediction of solute segregation, the selfand solute-diffusion in Febased system are also investigated within a framework combining density functional theory calculations and kinetic Monte Carlo simulations. Good agreement between our calculations and the measurements for selfand solute diffusion in bulk Fe is achieved. For the first time, the effective activation energies and diffusion coefficients for various solutes in the α-Fe Σ5 (013) grain boundary are determined. The results demonstrate that grain boundary diffusion is significantly faster than for lattice diffusion, confirming grain boundaries are fast diffusion paths. By contrast, the effective activation energy of self-diffusion in a bcc-fcc Fe interface is close to the value of fcc bulk self-diffusion, and the investigated bcc-fcc interface provides a moderate “fast diffusion” path. read less H. Xie, B. Liu, F. Yin, and T. Yu, “Effect of grain boundary sliding on the toughness of ultrafine grain structure steel: A molecular dynamics simulation study,” Chinese Physics B. 2013. link Times cited: 5 Abstract: Molecular dynamics simulations are carried out to investigat… read more Abstract: Molecular dynamics simulations are carried out to investigate the mechanisms of low-temperature impact toughness of the ultrafine grain structure steel. The simulation results suggest that the sliding of the {001}/{110} type and {110}/{111} type grain boundary can improve the impact toughness. Then, the mechanism of grain boundary sliding is studied and it is found that the motion of dislocations along the grain boundary is the underlying cause of the grain boundary sliding. Finally, the sliding of the grain boundary is analyzed from the standpoint of the energy. We conclude that the measures which can increase the quantity of the {001}/{110} type and {110}/{111} type grain boundary and elongate the free gliding distance of dislocations along these grain boundaries will improve the low-temperature impact toughness of the ultrafine grain structure steel. read less R. Stoller, “1.11 – Primary Radiation Damage Formation.” 2012. link Times cited: 143 J. J. Moller et al., “110 planar faults in strained bcc metals: Origins and implications of a commonly observed artifact of classical potentials,” Physical Review Materials. 2018. link Times cited: 18 Abstract: Large-scale atomistic simulations with classical potentials … read more Abstract: Large-scale atomistic simulations with classical potentials can provide valuable insights into microscopic deformation mechanisms and defect-defect interactions in materials. Unfortunately, these assets often come with the uncertainty of whether the observed mechanisms are based on realistic physical phenomena or whether they are artifacts of the employed material models. One such example is the often reported occurrence of stable planar faults (PFs) in body-centered cubic (bcc) metals subjected to high strains, e.g., at crack tips or in strained nano-objects. In this paper, we study the strain dependence of the generalized stacking fault energy (GSFE) of {110} planes in various bcc metals with material models of increasing sophistication, i.e., (modified) embedded atom method, angular-dependent, Tersoff, and bond-order potentials as well as density functional theory. We show that under applied tensile strains the GSFE curves of many classical potentials exhibit a local minimum which gives rise to the formation of stable PFs. These PFs do not appear when more sophisticated material models are used and have thus to be regarded as artifacts of the potentials. We demonstrate that the local GSFE minimum is not formed for reasons of symmetry and we recommend including the determination of the strain-dependent (110) GSFE as a benchmark for newly developed potentials. read less Y. Hu, J. Schuler, and T. Rupert, “Identifying interatomic potentials for the accurate modeling of interfacial segregation and structural transitions,” Computational Materials Science. 2017. link Times cited: 16 A. Kaczmarowski, S. Yang, I. Szlufarska, and D. Morgan, “Genetic algorithm optimization of defect clusters in crystalline materials,” Computational Materials Science. 2015. link Times cited: 24
Funding	Not available

Short KIM ID The unique KIM identifier code.	MO_466808877130_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_Marinica_2007_Fe__MO_466808877130_000
DOI	10.25950/6c8499d4 https://doi.org/10.25950/6c8499d4 https://commons.datacite.org/doi.org/10.25950/6c8499d4
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

Verification Check Dashboard

(Click here to learn more about Verification Checks)

Grade	Name	Category	Brief Description	Full Results	Aux File(s)
P All elements claimed by model are supported in at least one of the tested configurations.	vc-species-supported-as-stated	mandatory	The model supports all species it claims to support; see full description.	Results	Files
P Periodic boundary conditions were correctly supported for all configurations that the model was able to compute.	vc-periodicity-support	mandatory	Periodic boundary conditions are handled correctly; see full description.	Results	Files
P Model energy has permutation symmetry for all configurations the model was able to compute.	vc-permutation-symmetry	mandatory	Total energy and forces are unchanged when swapping atoms of the same species; see full description.	Results	Files
B The letter grade B was assigned because the normalized error in the computation was 8.53238e-09 compared with a machine precision of 2.22045e-16. The letter grade was based on 'score=log10(error/eps)', with ranges A=[0, 7.5], B=(7.5, 10.0], C=(10.0, 12.5], D=(12.5, 15.0), F>15.0. 'A' is the best grade, and 'F' indicates failure.	vc-forces-numerical-derivative	consistency	Forces computed by the model agree with numerical derivatives of the energy; see full description.	Results	Files
F The model is C^0 continuous. This means that the model has continuous energy, but a discontinuous first derivative.	vc-dimer-continuity-c1	informational	The energy versus separation relation of a pair of atoms is C1 continuous (i.e. the function and its first derivative are continuous); see full description.	Results	Files
P Model energy and forces are invariant with respect to rigid-body motion (translation and rotation) for all configurations the model was able to compute.	vc-objectivity	informational	Total energy is unchanged and forces transform correctly under rigid-body translation and rotation; see full description.	Results	Files
P Model energy has inversion symmetry for all configurations the model was able to compute.	vc-inversion-symmetry	informational	Total energy is unchanged and forces change sign when inverting a configuration through the origin; see full description.	Results	Files
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

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

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

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: 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

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: Fe

Cubic Crystal Basic Properties Table

Species: Fe

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 Fe v004	view	57985
Cohesive energy versus lattice constant curve for diamond Fe v004	view	59218
Cohesive energy versus lattice constant curve for fcc Fe v004	view	51520
Cohesive energy versus lattice constant curve for sc Fe v004	view	89639

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	1983
Elastic constants for diamond Fe at zero temperature v001	view	3583
Elastic constants for fcc Fe at zero temperature v006	view	1951
Elastic constants for sc Fe at zero temperature v006	view	6590

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	1878

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 Fe in AFLOW crystal prototype A_cF4_225_a v002	view	106998
Equilibrium crystal structure and energy for Fe in AFLOW crystal prototype A_cI2_229_a v002	view	66289
Equilibrium crystal structure and energy for Fe in AFLOW crystal prototype A_hP2_194_c v002	view	84148
Equilibrium crystal structure and energy for Fe in AFLOW crystal prototype A_tP28_136_f2ij v002	view	229475

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 111 symmetric tilt grain boundary in bcc Fe v000		view	3595775
Relaxed energy as a function of tilt angle for a 112 symmetric tilt grain boundary in fcc Fe v000		view	132127288

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	6296852
Relaxed energy as a function of tilt angle for a 110 symmetric tilt grain boundary in bcc Fe v001	view	25784658
Relaxed energy as a function of tilt angle for a 112 symmetric tilt grain boundary in bcc Fe v001	view	43260977
Relaxed energy as a function of tilt angle for a 100 symmetric tilt grain boundary in fcc Fe v001	view	28768207
Relaxed energy as a function of tilt angle for a 110 symmetric tilt grain boundary in fcc Fe v001	view	142626377
Relaxed energy as a function of tilt angle for a 111 symmetric tilt grain boundary in fcc Fe v001	view	78900240

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	3903
Equilibrium zero-temperature lattice constant for diamond Fe v007	view	5854
Equilibrium zero-temperature lattice constant for fcc Fe v007	view	6590
Equilibrium zero-temperature lattice constant for sc Fe v007	view	3967

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	35561

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	556987

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	18937

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	352642

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	1438618

Errors

EquilibriumCrystalStructure__TD_457028483760_002

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

GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle__TD_410381120771_003

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

LatticeConstantCubicEnergy__TD_475411767977_006

Test	Error Categories	Link to Error page
Equilibrium zero-temperature lattice constant for diamond Fe	other	view

No Driver

Verification Check	Error Categories	Link to Error page
MemoryLeak__VC_561022993723_004	other	view

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M07_eam.fs
kimprovenance.edn
kimspec.edn

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EAM_Dynamo_Marinica_2007_Fe__MO_466808877130_000

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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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