EAM potential (LAMMPS cubic hermite tabulation) for the Fe-Ni-Cr-Co-Cu system developed by Farkas and Caro (2018) v000

Diana Farkas; A. Caro

doi:10.25950/8c2ffcf6

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EAM_Dynamo_FarkasCaro_2018_FeNiCrCoCu__MO_803527979660_000

Interatomic potential for Chromium (Cr), Cobalt (Co), Copper (Cu), Iron (Fe), Nickel (Ni).
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Title A single sentence description.	EAM potential (LAMMPS cubic hermite tabulation) for the Fe-Ni-Cr-Co-Cu system developed by Farkas and Caro (2018) v000
Description A short description of the Model describing its key features including for example: type of model (pair potential, 3-body potential, EAM, etc.), modeled species (Ac, Ag, ..., Zr), intended purpose, origin, and so on.	This is a set of embedded atom method model interatomic potentials capable of representing a high-entropy alloy with five components. The set is developed to resemble but not model precisely face-centered cubic (fcc) near-equiatomic mixtures of Fe–Ni–Cr–Co–Cu. The individual components have atomic sizes deviating up to 3%. With the heats of mixing of all binary equiatomic random fcc mixtures being less than 0.7 kJ/mol and the corresponding value for the quinary being −0.0002 kJ/mol, the potentials predict the random equiatomic fcc quinary mixture to be stable with respect to phase separation or ordering and with respect to bcc and hcp random mixtures.
Species The supported atomic species.	Co, Cr, Cu, Fe, Ni
Disclaimer A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.	None
Content Origin	https://www.ctcms.nist.gov/potentials/entry/2018--Farkas-D-Caro-A--Fe-Ni-Cr-Co-Cu/

Contributor	I Nikiforov
Maintainer	I Nikiforov
Developer	Diana Farkas A. Caro
Published on KIM	2022
How to Cite	This Model originally published in [1] is archived in OpenKIM [2-5]. [1] Farkas D, Caro A. Model interatomic potentials and lattice strain in a high-entropy alloy. Journal of Materials Research [Internet]. 2018Oct1;33(19):3218–25. Available from: https://doi.org/10.1557/jmr.2018.245 doi:10.1557/jmr.2018.245 — (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] Farkas D, Caro A. EAM potential (LAMMPS cubic hermite tabulation) for the Fe-Ni-Cr-Co-Cu system developed by Farkas and Caro (2018) v000. OpenKIM; 2022. doi:10.25950/8c2ffcf6 [3] Foiles SM, Baskes MI, Daw MS, Plimpton SJ. EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005. OpenKIM; 2018. doi:10.25950/68defa36 [4] Tadmor EB, Elliott RS, Sethna JP, Miller RE, Becker CA. The potential of atomistic simulations and the Knowledgebase of Interatomic Models. JOM. 2011;63(7):17. doi:10.1007/s11837-011-0102-6 [5] Elliott RS, Tadmor EB. Knowledgebase of Interatomic Models (KIM) Application Programming Interface (API). OpenKIM; 2011. doi:10.25950/ff8f563a Click here to download the above citation in BibTeX format.
Citations This panel presents information regarding the papers that have cited the interatomic potential (IP) whose page you are on. The OpenKIM machine learning based Deep Citation framework is used to determine whether the citing article actually used the IP in computations (denoted by "USED") or only provides it as a background citation (denoted by "NOT USED"). For more details on Deep Citation and how to work with this panel, click the documentation link at the top of the panel. The word cloud to the right is generated from the abstracts of IP principle source(s) (given below in "How to Cite") and the citing articles that were determined to have used the IP in order to provide users with a quick sense of the types of physical phenomena to which this IP is applied. The bar chart shows the number of articles that cited the IP per year. Each bar is divided into green (articles that USED the IP) and blue (articles that did NOT USE the IP). Users are encouraged to correct Deep Citation errors in determination by clicking the speech icon next to a citing article and providing updated information. This will be integrated into the next Deep Citation learning cycle, which occurs on a regular basis. OpenKIM acknowledges the support of the Allen Institute for AI through the Semantic Scholar project for providing citation information and full text of articles when available, which are used to train the Deep Citation ML algorithm.	This panel provides information on past usage of this interatomic potential (IP) powered by the OpenKIM Deep Citation framework. The word cloud indicates typical applications of the potential. The bar chart shows citations per year of this IP (bars are divided into articles that used the IP (green) and those that did not (blue)). The complete list of articles that cited this IP is provided below along with the Deep Citation determination on usage. See the Deep Citation documentation for more information. 152 Citations (132 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 . Y. Tao, W. Cheng, and W. Wang, “Atomistic tensile deformation mechanisms in a CrCoNi medium-entropy alloy with gradient nano-grained structure at cryogenic temperature,” Frontiers in Materials. 2023. link Times cited: 0 Abstract: Large-scale molecular dynamics (MD) simulations have been ut… read more Abstract: Large-scale molecular dynamics (MD) simulations have been utilized to reveal the atomistic deformation mechanisms of a CrCoNi medium-entropy alloy (MEA) with gradient nano-grained (GNG) structure in the present study. Strong strain hardening was observed in the gradient nano-grained structure at the elasto-plastic transition stage, which could be attributed to the Masing hardening. After yielding, obvious partitioning of tensile strain was detected in the gradient nano-grained structure, which indicates the existence of hetero-deformation induced (HDI) hardening effect and could account for the higher flow stress of the gradient nano-grained structure than that calculated by the rule of mixture from its homogenous nano-grained (NG) structured counterparts. Moreover, partitioning of stacking fault factor (corresponding to the partitioning of tensile strain), which demonstrates the intensity of dislocation behaviors, was also observed in the gradient nano-grained structure. The differences of factors for each grain size area were found to be smaller in the gradient nano-grained structure than those of its homogeneous nano-grained structured counterparts, which indicates the influence of forward stress and back stress on dislocation motion near the zone boundary between the hard zone with smaller grains and the soft zone with larger grains, further verifying the presence of hetero-deformation induced hardening in the gradient nano-grained structure. read less O. K. Orhan, M. A. Hendy, and M. Ponga, “Electronic effects on the radiation damage in high-entropy alloys,” Acta Materialia. 2022. link Times cited: 6 M. McCarthy et al., “Emergence of near-boundary segregation zones in face-centered cubic multiprincipal element alloys,” Physical Review Materials. 2021. link Times cited: 8 Abstract: Grain boundaries have been shown to dramatically inﬂuence th… read more Abstract: Grain boundaries have been shown to dramatically inﬂuence the behavior of relatively simple materials such as monatomic metals and binary alloys. The increased chemical complexity associated with multiprincipal element alloys is hypothesized to lead to unique grain boundary phenomena. To explore the relationship between grain boundary structure and chemistry in these materials, hybrid molecular dynamics/Monte Carlo simulations of a faceted (cid:2) 11 (cid:2) 110 (cid:3) tilt boundary, chosen to sample both high- and low-energy boundary conﬁgurations, are performed in face-centered cubic (fcc) CrFeCoNiCu and CrFeCoNi equiatomic alloys. Unexpected enrichment of Fe is discovered in the fcc regions adjacent to the interface and found to be correlated with a structurally distinct region of reduced atomic volume. Comparison with the boundary of the same type in monatomic Cu demonstrates that altered near-boundary regions exist in simpler systems as well, with the chemical complexity of the multiprincipal element alloys highlighting its existence and importance. read less A. Manzoor, G. Arora, B. Jerome, N. Linton, B. Norman, and D. Aidhy, “Machine Learning Based Methodology to Predict Point Defect Energies in Multi-Principal Element Alloys,” Frontiers in Materials. 2021. link Times cited: 16 Abstract: Multi-principal element alloys (MPEAs) are a new class of al… read more Abstract: Multi-principal element alloys (MPEAs) are a new class of alloys that consist of many principal elements randomly distributed on a crystal lattice. The random presence of many elements lends large variations in the point defect formation and migration energies even within a given alloy composition. Compounded by the fact that there could be exponentially large number of MPEA compositions, there is a major computational challenge to capture complete point-defect energy phase-space in MPEAs. In this work, we present a machine learning based framework in which the point defect energies in MPEAs are predicted from a database of their constituent binary alloys. We demonstrate predictions of vacancy migration and formation energies in face centered cubic ternary, quaternary and quinary alloys in Ni-Fe-Cr-Co-Cu system. A key benefit of building this framework based on the database of binary alloys is that it enables defect-energy predictions in alloy compositions that may be unearthed in future. Furthermore, the methodology enables identifying the impact of a given alloying element on the defect energies thereby enabling design of alloys with tailored defect properties. read less Y. Qi, T. He, and M. Feng, “The effect of Cu and Mn elements on the mechanical properties of single-crystal CoCrFeNi-based high-entropy alloy under nanoindentation,” Journal of Applied Physics. 2021. link Times cited: 18 Abstract: Considering the impact of chemical compositions, the mechani… read more Abstract: Considering the impact of chemical compositions, the mechanical properties and microstructure evolution of the single-crystal FCC CoCrFeNi-based high-entropy alloys (HEAs) are investigated by using molecular dynamics simulation in nanoindentation. The addition of Cu and Mn elements would decrease the stacking faults energy resulting in the dislocation-mediated deformation. Moreover, the total number of chemical compositions of CoCrFeNi-based HEAs has critical effects on the results according to the Hertz contact theory. The plastic deformation is studied by correlating the P–h curve with the instantaneous defect structure and dominated by nucleation of Shockley partial dislocations or the motions of stacking faults. Owing to the large amount of Hirth and Stair-rod dislocations, CoCrFeNiCu HEA has the largest indentation force, next followed by CoCrFeNi and CoCrFeNiMn HEAs. Then, the influence of chemical composition on the radial distribution function is explored, and it exhibits that Cu and Mn elements are conducive to amorphization. Finally, the analysis of microstructure evolution reveals that the Mn addition would contribute to the slipping process for CoCrFeNi-based HEAs causing the decrease of indentation force and hardness. In contrast, the Cu addition results in irregular slipping mode accompanying the appearance of dislocation loops. In this simulation, the mechanical properties of single-crystal CoCrFeNi-based HEAs are strongly dependent on the chemical composition, which contributes to the composition design of high entropy alloys in the future. read less Y. Cui, Y. Toku, and Y. Ju, “Nanotwinning and tensile behavior in cold-welded high-entropy-alloy nanowires,” Nanotechnology. 2021. link Times cited: 8 Abstract: Since the fabrication technique for high-entropy alloy (HEA)… read more Abstract: Since the fabrication technique for high-entropy alloy (HEA) nanowires/nanopillars is still in its infancy, neither experimental nor modeling analyses of their cold-welding performance have been reported. Based on insights accumulated in our previous experiments and simulations regarding cold-welded metallic nanowires, in this study, the cold-welding performance of HEA nanowires is probed by atomistic simulations. Among different materials, our simulations reveal that extensively twinned structures are formed in CoCrMnFeNi samples, but not in CoCrCuFeNi or Ni samples. The larger fracture strain in certain HEAs is due to the improved ductility around the fracturing area as well as multiple twinning. Unlike in Ni samples, the fracture strains in HEA samples, regardless of being cuboid or cylindrical, are improved by shrinking the sample size. Among different orientations, the [010]-direction monocrystalline nanowires fail at a strain over 0.6, which is almost double that of the [111] direction. The fracture strains in polycrystalline HEA samples are, on average, larger than those in polycrystalline Ni samples. Furthermore, fracture strains in randomly generated polycrystalline HEA samples are more predictable than those in polycrystalline Ni samples with identical grain configurations. As previously reported, dislocation emission is still a prerequisite to fracture in all cold-welded samples. read less Y. Ma, M. Yang, F. Yuan, and X. Wu, “Deformation induced hcp nano-lamella and its size effect on the strengthening in a CoCrNi medium-entropy alloy,” Journal of Materials Science & Technology. 2021. link Times cited: 38 D. Farkas and A. Caro, “Model interatomic potentials for Fe–Ni–Cr–Co–Al high-entropy alloys,” Journal of Materials Research. 2020. link Times cited: 76 Abstract: A set of embedded atom model (EAM) interatomic potentials wa… read more Abstract: A set of embedded atom model (EAM) interatomic potentials was developed to represent highly idealized face-centered cubic (FCC) mixtures of Fe–Ni–Cr–Co–Al at near-equiatomic compositions. Potential functions for the transition metals and their crossed interactions are taken from our previous work for Fe–Ni–Cr–Co–Cu [D. Farkas and A. Caro: J. Mater. Res. 33 (19), 3218–3225, 2018], while cross-pair interactions involving Al were developed using a mix of the component pair functions fitted to known intermetallic properties. The resulting heats of mixing of all binary equiatomic random FCC mixtures not containing Al is low, but significant short-range ordering appears in those containing Al, driven by a large atomic size difference. The potentials are utilized to predict the relative stability of FCC quinary mixtures, as well as ordered L1_2 and B2 phases as a function of Al content. These predictions are in qualitative agreement with experiments. This interatomic potential set is developed to resemble but not model precisely the properties of this complex system, aiming at providing a tool to explore the consequences of the addition of a large size-misfit component into a high entropy mixture that develops multiphase microstructures. read less M. Cusentino, M. Wood, and R. Dingreville, “Compositional and structural origins of radiation damage mitigation in high-entropy alloys,” Journal of Applied Physics. 2020. link Times cited: 20 Abstract: The ability of high-entropy alloys to resist radiation damag… read more Abstract: The ability of high-entropy alloys to resist radiation damage is rooted in their compositional complexity and associated high configurational entropy. In addition, grain boundaries within all alloys serve as effective sinks for defects. Using atomistic modeling, we investigated defect–grain boundary interaction mechanisms near ordered and amorphous grain boundaries in pure nickel and in a model, quaternary, high-entropy alloy (FeCoCrNi). Our results demonstrate that a combination of compositional complexity with amorphization of the grain boundary leads to much more efficient recombination and annihilation mechanisms. Coupling these two microstructural features results in the lowest amount of residual damage, indicating that these effects compound to increase radiation tolerance. These observations are rooted in locally dependent defect migration barriers in the high-entropy alloy and the strong trapping at both ordered and amorphous grain boundaries. read less A. Makarov, R. Konchakov, Y. P. Mitrofanov, M. Kretova, N. Kobelev, and V. Khonik, “A simple kinetic parameter indicating the origin of the relaxations induced by point(-like) defects in metallic crystals and glasses,” Journal of Physics: Condensed Matter. 2020. link Times cited: 2 Abstract: Computer simulation shows that an increase of the volume V d… read more Abstract: Computer simulation shows that an increase of the volume V due to point defects in a simple metallic crystal (Al) and high entropy alloy (Fe20Ni20Cr20Co20Cu20) leads to a linear decrease of the shear modulus G. This diaelastic effect can be characterized by a single dimensionless parameter K = dln G/dln V. For dumbbell interstitials in single crystals K ≈ −30 while for vacancies the absolute K-value is smaller by an order of magnitude. In the polycrystalline state, K ≈ −20 but its the absolute value remains anyway 5–6 times larger than that for vacancies. The physical origin of this difference comes from the fact that dumbbell interstitials constitute elastic dipoles with highly mobile atoms in their nuclei and that is why produce much larger shear softening compared to vacancies. For simulated Al and high entropy alloy in the glassy state, K equals to −18 and −12, respectively. By the absolute magnitude, these values are by several times larger compared to the case of vacancies in the polycrystalline state of these materials. An analysis of the experimental data on isothermal relaxations of G as a function of V for six Zr-based metallic glasses tested at different temperatures shows that K is time independent and equals to ≈−43, similar to interstitials in single-crystals. It is concluded that K constitutes a important simple kinetic parameter indicating the origin of relaxations induced by point(-like) defects in the crystalline and glassy states. read less D. Utt et al., “The origin of jerky dislocation motion in high-entropy alloys,” Nature Communications. 2020. link Times cited: 20 F. Yuan, W. Cheng, S.-Q. Zhang, X. Liu, and X. Wu, “Atomistic simulations of tensile deformation in a CrCoNi medium-entropy alloy with heterogeneous grain structures,” Materialia. 2020. link Times cited: 35 H. Kristoffersen, J. K. Pedersen, and J. Rossmeisl, “Role of vacancies in structural thermalization of binary and high-entropy alloys,” Acta Materialia. 2023. link Times cited: 0 D. T. H. Hue et al., “Unusual plastic deformation mechanism in copper-high entropy alloy nanocomposites: Insights from molecular dynamics simulations,” Materials Today Communications. 2023. link Times cited: 0 H. Dong et al., “TRIP-TWIP effect in deformation mechanisms of Co–Cr–Ni medium entropy via molecular dynamics simulations,” Journal of Materials Research and Technology. 2023. link Times cited: 0 W. Huang, D. Farkas, and X.-M. Bai, “High-Throughput Machine Learning - Kinetic Monte Carlo Framework for Diffusion Studies in Equiatomic and Non-equiatomic FeNiCrCoCu High-Entropy Alloys,” Materialia. 2023. link Times cited: 0 J. Wang, N. Lu, and C.-H. Zhang, “Study of high temperature mechanical properties and irradiation behavior of Zr3Al alloy by Chen’s Lattice Inversion EAM,” Materials Today Communications. 2023. link Times cited: 0 D.-K. Nguyen, T.-H. Fang, Y.-R. Cai, and C.-C. Huang, “Machining mechanism of polycrystalline nickel-based alloy under ultrasonic elliptical vibration-assisted cutting,” Modelling and Simulation in Materials Science and Engineering. 2023. link Times cited: 0 Abstract: This work investigates the machining mechanism and deformati… read more Abstract: This work investigates the machining mechanism and deformation behavior of NiFeCo under conventional nanoscale cutting and ultrasonic elliptical vibration-assisted cutting (UEVC) through molecular dynamics simulation. The material removal process is considered in various vibration frequencies, amplitude ratios, and phase angles. In both cases, the highest shear strain, local stress, and temperature atoms are primarily located in the cutting area and chip volume, but the magnitudes are more significant under UEVC. The distribution analysis results of stacking fault and dislocation also show that grain boundaries strongly influence the deformation behavior and the local stress in the material. Moreover, in the cases of UEVC, the rise of vibration frequency and the decrease in amplitude ratio positively impact improving the material removal rate and reducing the average cutting force. Meanwhile, the change in phase angles affects only the timing of the peak in force value and has no significant effect on the resultant force and the cutting efficiency. read less Y. Wang, Y. Wang, F. Tan, J. Li, B. Liu, and Q. Fang, “Unrevealing Grain Boundary Mobility in the Precipitate Hardening High Entropy Alloys,” SSRN Electronic Journal. 2023. link Times cited: 0 S. Yan, Y. Nie, and A. Paradowska, “Effect of specimen size and crystallographic orientation on the nano/microscale mechanical properties and deformation behavior of CrCoNi medium-entropy alloy,” Materials & Design. 2023. link Times cited: 0 S. Yoon, Y. Kimura, S. Gu, Y. Toku, Y. Ju, and Y. Cui, “Thermal stress-assisted formation of submicron pillars from a thin film of CoCrCuFeNi high entropy alloy: experiments and simulations,” RSC Advances. 2023. link Times cited: 0 Abstract: In this work, for the first time, the thermal stress-assiste… read more Abstract: In this work, for the first time, the thermal stress-assisted formation of submicron pillars (SPs) from a high entropy alloy (HEA) thin film is made possible, and novel molecular dynamics (MD) simulations are proposed to assess the underlying mechanisms. In a series of experiments, the growth of quasi-equiatomic HEA SPs from CoCrCuFeNi HEA thin films was demonstrated under different heating and cooling conditions. Atomistic simulations are performed to probe possible formation mechanisms in two ways. One is to first obtain surface elastic constants and then conduct surface stability analysis with the consideration of size-dependent surface stress. The other is to effectively apply large compressive stress while simplifying the molecular dynamics (MD) model by using the Stoney equation to perform long-term MD simulations. From the former, it is suggested that surface diffusion is likely not the dominant cause for the observed pillar formation. From the latter, it is revealed that the level of compressive stress plays a much greater role than the crystalline structure of the film sample. Light has been shed on the stress-assisted formation of submicron pillars from CoCrCuFeNi HEA films by both experimental and simulation approaches. read less Y.-H. Wu, R. Huang, and Y. Wen, “Crystallization kinetics, microstructure evolution, and mechanical responses of Cr-Co alloys,” Modelling and Simulation in Materials Science and Engineering. 2023. link Times cited: 0 Abstract: Understanding the crystallization kinetics of Cr-Co alloys a… read more Abstract: Understanding the crystallization kinetics of Cr-Co alloys and providing a quantitative characterization of the microstructure evolution during quenching are of practical significance to their industrial applications. Using molecular dynamics simulations, we investigate the solidification of Cr30Co70 and Cr70Co30 subjected to different cooling rates. Besides, the outcomes are examined for their mechanical responses under uniaxial tensile loading. It is disclosed that slower cooling (⩽1 K ps−1) is beneficial to crystallization, while faster quenching generally leads to disordered structures. In the solidified outcomes, regardless of composition ratios and cooling rates, Co-Co bonding is the most favorable compared with that of Co-Cr and Cr-Cr. As for structural order, the Co-rich alloys exhibit a hexagonal close-packed (hcp) dominant crystalline order, while face-centered cubic (fcc) becomes more advantageous in the remaining cases. Among all the samples, the Cr30Co70 obtained with 0.5 K ps−1 is an exception since it abnormally adopts fcc as a major crystalline order and realizes lower energy than expected. Additionally, under uniaxial tensile loading, a phase transition from fcc or hcp to body-centered cubic (bcc) is identified in the Cr30Co70 samples, while it is absent in the Cr70Co30 ones. These findings can aid in the design, manufacturing, and utilization of Cr-Co alloys in the field of material industry. read less Y. Wang, Y. Qi, T. He, and M. Feng, “Grain refinement induced by grain boundary segregation in FeNiCrCoCu high-entropy alloys using molecular dynamics simulation of nanoindentation,” Materials Chemistry and Physics. 2023. link Times cited: 0 S. Singh and A. Parashar, “Effect of Frenkel pairs on the tensile and shock compression strength of multi-elemental alloys,” Physica Scripta. 2023. link Times cited: 0 Abstract: In this article, molecular dynamics simulations were perform… read more Abstract: In this article, molecular dynamics simulations were performed to study the effect of irradiation damage on the tensile and shock compression behaviour of multi-elemental alloys (medium and high entropy alloys). These simulations were divided into three broad stages; in the first section, a displacement cascade was generated in the simulation box using primary knock-on atoms (PKA) with kinetic energy in the range of 0.25 to 2 keV. In the second stage, the same defected crystal was subjected to tensile loading to study the deformation mechanism of multi-elemental alloys containing these irradiation-induced defects. In the last stage, tensile loading was replaced by ultrashort shock pulse loading. Irradiation damage significantly alters the tensile strength of Fe–Ni–Co–Cr–Cu and Fe–Ni–Cr alloys. The primary deformation governing mechanism is the spatial distribution of stacking faults and partial dislocations during deformation. Lattice distortion reduces the tensile strength of multi-elemental alloys compared to A-atom configurations. In shock loading, the shock resistance capability of irradiated Fe–Ni–Co–Cr–Cu was better than Fe–Ni–Cr alloy. Lattice distortion in random multi-elemental alloys helps in mitigating the shock propagation. read less X. Liu, L. Chang, T. Ma, and C. Zhou, “Molecular dynamics simulation of tension and compression deformation behavior in CoCrCuFeNi high-entropy alloy: Effects of temperature and orientation,” Materials Today Communications. 2023. link Times cited: 3 Z. Zhang, Q. Huang, and H. Zhou, “High-entropy alloy nanocrystals with low-angle grain boundary for superb plastic deformability and recoverability,” International Journal of Plasticity. 2023. link Times cited: 3 J. Li, Z. Zheng, X. Zang, Y. Sun, L. Dong, and J. Liu, “Study on micro-crack propagation mechanism in different positions of single crystal titanium at nanoscale,” Materials Today Communications. 2023. link Times cited: 0 R. Li, L. Guo, Y. Liu, Q.-H. Xu, and Q. Peng, “Irradiation Resistance of CoCrCuFeNi High Entropy Alloy under Successive Bombardment,” Acta Metallurgica Sinica (English Letters). 2023. link Times cited: 0 O. Elgack, B. Almomani, J. Syarif, M. Elazab, M. Irshaid, and M. Al-Shabi, “Molecular dynamics simulation and machine learning-based analysis for predicting tensile properties of high-entropy FeNiCrCoCu alloys,” Journal of Materials Research and Technology. 2023. link Times cited: 3 B. Zhu, D. Zhao, Y.-hong Niu, Z. Zhang, and H. Zhao, “Atomic study on the deformation behavior of nanotwinned CoCrCuFeNi high entropy alloy during nanoscratching,” Journal of Materials Research and Technology. 2023. link Times cited: 1 A. Liang, D. C. Goodelman, A. Hodge, D. Farkas, and P. S. Branicio, “CoFeNiTi and CrFeNiTi high entropy alloy thin films microstructure formation,” Acta Materialia. 2023. link Times cited: 1 H. Xie, Z. Ma, W. Zhang, H. Zhao, and L. Ren, “Graphene enables equiatomic FeNiCrCoCu high-entropy alloy with improved TWIP and TRIP effects under shock compression,” Journal of Materials Science & Technology. 2023. link Times cited: 1 X. Wang, H. Liu, J. Mo, S. Wang, H. Li, and W. Yang, “Atomic-level understanding of enhanced mechanical properties in FeNiCrCoCu high-entropy alloy,” Materials Today Communications. 2023. link Times cited: 1 I. A. Alhafez, O. Deluigi, D. Tramontina, C. Ruestes, E. Bringa, and H. Urbassek, “Simulated nanoindentation into single-phase fcc Fe\documentclass[12pt]minimal \usepackageamsmath \usepackagewasysym \usepackageamsfonts \usepackageamssymb \usepackageamsbsy \usepackagemathrsfs \usepackageupgreek \setlength\oddsidemargin-69pt \begindocument$_x$\enddocument,” Scientific Reports. 2023. link Times cited: 1 Y. Sun, H. Xin, W. Song, D. Zhao, and S. Ma, “Molecular dynamics simulation of nanoindentation on nano-twinned FeCoCrNiCu high entropy alloy,” Molecular Simulation. 2023. link Times cited: 0 Abstract: ABSTRACT Twin boundary (TB) plays an important role in the d… read more Abstract: ABSTRACT Twin boundary (TB) plays an important role in the deformation process of materials. In this paper, molecular dynamics (MD) simulation was used to investigate the nanoindentation deformation behaviour of single-crystal FeCoCrNiCu high entropy alloy (SC-HEA) and nano-twinned FeCoCrNiCu high entropy alloy (NT-HEA) with different twin spacings. It is found that the main characteristic of plastic deformation of SC-HEA is the dislocation loop emission. The dislocation movement and distribution of NT-HEA are very different from that of SC-HEA. We found that partial dislocation slip parallel to the twin boundary (PSPTB) and twin partial slip (TPS) can lead to alloy softening. The hindrance of the TB causes the dislocation to slip within a single layer (known as confined layer slip, CLS), which strengthens the material. In the process of nanoindentation, the softening and strengthening mechanisms are constantly competing. When the twin spacing is larger than 1.23 nm, CLS dominates the competition with the hardening mechanism, and the hardness of the material increases with the decrease of the twin spacing. When the twin spacing is less than 1.23 nm, the dominant mechanism of plastic deformation changes to the softening mechanism controlled by TPS, and the hardness thus decreases as twin spacing increases. read less R. Li, Y. Li, Y. Liu, and Q. Peng, “The effect of grain boundary on irradiation resistance of CoCrCuFeNi high entropy alloy,” Computational Materials Science. 2023. link Times cited: 3 S. Hayakawa, J. Li, J. Bommidi, and H. Xu, “Compositional effects on dislocation properties in NiCo and NiFe alloys using atomistic simulations,” Computational Materials Science. 2023. link Times cited: 3 O. Deluigi et al., “Plastic behavior of a nanoporous high-entropy alloy under compression,” Computational Materials Science. 2023. link Times cited: 0 J. Qiu, Z. Xu, J. Song, C. Hu, L. Miao, and X. He, “Molecular dynamics simulation of a new inhomogeneous concentration distribution model based on frictional behavior of FeNiCrCoCu high-entropy alloy,” Materials Today Communications. 2023. link Times cited: 2 A. Makarov et al., “Defect-induced ordering and disordering in metallic glasses,” Intermetallics. 2023. link Times cited: 1 A. Seoane, D. Farkas, and X. Bai, “Molecular dynamics studies of sluggish grain boundary diffusion in equiatomic FeNiCrCoCu high-entropy alloy,” Journal of Materials Science. 2023. link Times cited: 2 T. Shu, N. Hu, F. Liu, and G. Cheng, “Nanoparticles induced intragranular and dislocation substructures in powder bed fusion for strengthening of high-entropy-alloy,” Materials Science and Engineering: A. 2023. link Times cited: 2 M. Duan, T. Fu, Y. Pan, X. Liu, and X. Peng, “Stacking fault strengthening in CoCrFeMnNi high-entropy alloy,” Applied Physics Letters. 2023. link Times cited: 1 Abstract: The effects of stacking faults (SFs) on the mechanical prope… read more Abstract: The effects of stacking faults (SFs) on the mechanical properties of high-entropy alloys (HEAs) may not be ignored because of the lower or even negative SF energy. Here, we investigated the SF strengthening of CoCrFeMnNi and clarified its potential mechanism. It showed experimentally that the CoCrFeMnNi with more SFs had higher strength and hardness than that with fewer SFs, revealing significant SF strengthening. To gain an insight into such effects, we performed simulations for the mechanical responses of CoCrFeMnNi samples with different plane defects at the atomic scale. The results showed that the strengths of the CoCrFeMnNi samples containing SFs or twin boundaries were higher than that of single crystal ones. Overall, our results suggested that the effects of SFs on the mechanical properties of FCC HEAs could not be ignored, and the atomistic insights into the strengthening mechanism of HEAs we provided would be beneficial to improve the mechanical properties of FCC HEAs. read less G. Lei, Y. Zhang, H. Gao, X. Cui, and H. Yu, “Nano-tribological behavior of CuCoCrFeNi high-entropy alloys at cryogenic temperature: A molecular dynamics study,” Journal of Applied Physics. 2023. link Times cited: 5 Abstract: High-entropy alloys exhibit great potential for cryogenic ap… read more Abstract: High-entropy alloys exhibit great potential for cryogenic applications. This study investigates the nano-scratching behavior of CuCoCrFeNi high-entropy alloy at a cryogenic temperature (77 K) using molecular dynamics. Results show that compared with the single-grain model, the average friction coefficient (AFC) increases for all three polycrystalline models with different grain sizes d, but the anti-wear property can be improved by 28.5%, when grain size d = 10.7 nm. The smaller friction on the scratching surface of the single-grain model (AFC is 15.5% less than that of the model with d = 8.2 nm), which makes the overall temperature rise lower compared to that of the polycrystalline models. However, due to the stress concentration released when a complete stacking fault tetrahedron is produced, the single-grain model cannot significantly harden the surface and subsurface to a greater degree. In the polycrystalline models, dislocations are blocked at grain boundaries (GBs). However, the introduction of GBs changes the von Mises stress distribution. Finally, an attempt was made to reveal the role of yield pressure H3/ E2 ( H—hardness, E—elastic modulus) in friction-reducing and anti-wear properties. read less Q. Li, C. Jiang, and Y. Du, “Molecular dynamics study on dynamic mechanical behaviour of FeCoCrCuNi high entropy alloy,” Materials Technology. 2023. link Times cited: 1 Abstract: ABSTRACT In this paper, molecular dynamics simulation method… read more Abstract: ABSTRACT In this paper, molecular dynamics simulation method was used to establish the atomic model of high entropy alloy. The effect of strain rate on the microstructure evolution and dislocation motion of FeNiCoCrCu high entropy alloy was studied by applying tension and compression loads at different strain rates. The results show that the stress–strain curve of FeNiCoCrCu high entropy alloy presents three stages of elastic deformation, yield and plastic deformation under high strain rate. Under tensile load, Frank dislocation causes plastic deformation of the material, and the dislocation reaction between Shockley dislocation and Hirth dislocation generates Stair-rod dislocation. The mechanism of stress relaxation of materials under compression load is the formation of stacking faults. One of the mechanisms of strain hardening of materials is the formation of twins. In addition, stacking faults intersect with each other to produce dislocation reactions, which generate Stair-rod dislocations, maintaining the development of strain hardening effect. read less Y. Xiong, J. Zhang, S. Ma, S. Huang, B. Xu, and S. Zhao, “Multiscale modeling of irradiation-induced defect evolution in BCC multi principal element alloys,” Journal of Alloys and Compounds. 2023. link Times cited: 1 J. Ren et al., “Atomistic Simulation of Tribology Behaviors Of Ti-Based Feconiti High Entropy Alloy Coating During Nanoscratching,” SSRN Electronic Journal. 2023. link Times cited: 1 Y. Tong et al., “Real-time atomic deformation behavior of nano CoCrCuFeNi high-entropy alloy,” Transactions of Nonferrous Metals Society of China. 2023. link Times cited: 2 A. M. Kazakov, A. V. Yakhin, E. Z. Karimov, R. Babicheva, A. Kistanov, and E. Korznikova, “Effect of Segregation on Deformation Behaviour of Nanoscale CoCrCuFeNi High-Entropy Alloy,” Applied Sciences. 2023. link Times cited: 3 Abstract: A molecular dynamics (MD) simulation method is used to inves… read more Abstract: A molecular dynamics (MD) simulation method is used to investigate the effect of grain boundary (GB) segregation on the deformation behavior of bicrystals of equiatomic nanoscale CoCrCuFeNi high-entropy alloy (HEA). The deformation mechanisms during shear and tensile deformation at 300 K and 100 K are analyzed. It is revealed that upon tensile deformation, the stacking fault formation, and twinning are the main deformation mechanisms, while for the shear deformation, the main contribution to the plastic flow is realized through the GB migration. The presence of the segregation at GBs leads to the stabilization of GBs, while during the shear deformation of the nanoscale CoCrCuFeNi HEA without the segregation at GBs, GBs are subject to migration. It is found that the GB segregation can differently influence the plasticity of the nanoscale CoCrCuFeNi HEA, depending on the elemental composition of the segregation layer. In the case of copper and nickel segregations, an increase in the segregation layer size enhances the plasticity of the nanoscale CoCrCuFeNi HEA. However, an increase in the thickness of chromium segregations deteriorates the plasticity while enhancing maximum shear stress. The results obtained in this study shed light on the development of HEAs with enhanced mechanical properties via GB engineering. read less H. Joress et al., “Why is EXAFS for complex concentrated alloys so hard? Challenges and opportunities for measuring ordering with X-ray absorption spectroscopy,” Matter. 2023. link Times cited: 2 J. Yu et al., “Combining Machine Learning and Molecular Dynamics to Predict Mechanical Properties and Microstructural Evolution of FeNiCrCoCu High-Entropy Alloys,” Nanomaterials. 2023. link Times cited: 0 Abstract: Compared with traditional alloys, high-entropy alloys have b… read more Abstract: Compared with traditional alloys, high-entropy alloys have better mechanical properties and corrosion resistance. However, their mechanical properties and microstructural evolution behavior are unclear due to their complex composition. Machine learning has powerful data processing and analysis capabilities, that provides technical advantages for in-depth study of the mechanical properties of high-entropy alloys. Thus, we combined machine learning and molecular dynamics to predict the mechanical properties of FeNiCrCoCu high-entropy alloys. The optimal multiple linear regression machine learning algorithm predicts that the optimal composition is Fe33Ni32Cr11Co11Cu13 high-entropy alloy, with a tensile strength of 28.25 GPa. Furthermore, molecular dynamics is used to verify the predicted mechanical properties of high-entropy alloys, and it is found that the error between the tensile strength predicted by machine learning and the tensile strength obtained by molecular dynamics simulation is within 0.5%. Moreover, the tensile-compression asymmetry of Fe33Ni32Cr11Co11Cu13 high-entropy alloy increased with the increase of temperature and Cu content and the decrease of Fe content. This is due to the increase in stress caused by twinning during compression and the decrease in stress due to dislocation slip during stretching. Interestingly, high-entropy alloy coatings reduce the tensile-compression asymmetry of nickel; this is attributed to the reduced influence of dislocations and twinning at the interface between the high-entropy alloy and the nickel matrix. read less Z. Zhang et al., “Atomistic understanding towards twin boundary on the effect of crack propagation in FeNiCrCoCu high-entropy alloy and Ni,” Materials Today Communications. 2023. link Times cited: 1 L. Li et al., “Shock Compression and Spall Damage of Dendritic High-Entropy Alloy Cocrfenicu,” SSRN Electronic Journal. 2023. link Times cited: 2 S. Singh, S. S. Sharma, A. Chaurasia, and A. Parashar, “Atomistic insights to study the effects of nano-voids on shock compression behaviour of single crystal and bicrystal nickel,” Materials Today: Proceedings. 2023. link Times cited: 2 F. Tan, L. Li, J. Li, B. Liu, P. Liaw, and Q. Fang, “Multiscale modelling of irradiation damage behavior in high entropy alloys,” Advanced Powder Materials. 2023. link Times cited: 3 Z. Lou, Y. Yan, C. Li, and Y. Geng, “Deformation behavior of high-entropy alloys under dual-tip probe scratching,” Journal of Alloys and Compounds. 2023. link Times cited: 1 T. He, Y. Qi, Y. Ji, and M. Feng, “Grain boundary segregation-induced strengthening-weakening transition and its ideal maximum strength in nanopolycrystalline FeNiCrCoCu high-entropy alloys,” International Journal of Mechanical Sciences. 2023. link Times cited: 14 K. Kuptsov et al., “High-entropy Fe-Cr-Ni-Co-(Cu) coatings produced by vacuum electro-spark deposition for marine and coastal applications,” Surface and Coatings Technology. 2023. link Times cited: 5 N. Lopanitsyna, G. Fraux, M. A. Springer, S. De, and M. Ceriotti, “Modeling high-entropy transition metal alloys with alchemical compression,” Physical Review Materials. 2022. link Times cited: 7 Abstract: Alloys composed of several elements in roughly equimolar com… read more Abstract: Alloys composed of several elements in roughly equimolar composition, often referred to as high-entropy alloys, have long been of interest for their thermodynamics and peculiar mechanical properties, and more recently for their potential application in catalysis. They are a considerable challenge to traditional atomistic modeling, and also to data-driven potentials that for the most part have memory footprint, computational effort and data requirements which scale poorly with the number of elements included. We apply a recently proposed scheme to compress chemical information in a lower-dimensional space, which reduces dramatically the cost of the model with negligible loss of accuracy, to build a potential that can describe 25 d-block transition metals. The model shows semi-quantitative accuracy for prototypical alloys, and is remarkably stable when extrapolating to structures outside its training set. We use this framework to study element segregation in a computational experiment that simulates an equimolar alloy of all 25 elements, mimicking the seminal experiments by Cantor et al., and use our observations on the short-range order relations between the elements to define a data-driven set of Hume-Rothery rules that can serve as guidance for alloy design. We conclude with a study of three prototypical alloys, CoCrFeMnNi, CoCrFeMoNi and IrPdPtRhRu, determining their stability and the short-range order behavior of their constituents. read less 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 R. Babicheva et al., “Effect of short-range ordering and grain boundary segregation on shear deformation of CoCrFeNi high-entropy alloys with Al addition,” Computational Materials Science. 2022. link Times cited: 13 D. Yan, Z. Yun, and J. Li, “Twin boundary spacing and loading direction dependent tensile deformation of nano-twinned Al10(CrCoFeNi)90 high-entropy alloy: An atomic study,” International Journal of Mechanical Sciences. 2022. link Times cited: 7 S. Mishra, K. G. Vishnu, and A. Strachan, “Comparing the accuracy of melting temperature prediction methods for high entropy alloys,” Journal of Applied Physics. 2022. link Times cited: 1 Abstract: Refractory complex concentrated alloys (RCCAs) are a relativ… read more Abstract: Refractory complex concentrated alloys (RCCAs) are a relatively new class of materials that can exhibit excellent mechanical properties at high temperatures, and determining their melting temperature ( Tm) is critical to assess their range of operation. Unfortunately, the experimental determination of this property is challenging and computational tools to predict the Tm of RCCAs from first-principles calculations are highly desirable. We quantify the uncertainties associated with such predictions for two methods that can be used with density functional theory-based molecular dynamics and apply them to predict the melting temperature of equiatomic NbMoTaW. We find that a combination of free energy calculations of individual phases with a dynamical coexistence method can provide accurate results with the minimum possible computational cost. We predict the melting temperature for the RCCA NbMoTaW to be between 3000 and 3100 K. read less O. Deluigi, F. Valencia, N. Amigo, F. Aquistapace, R. González, and E. Bringa, “Atomistic simulations of tensile deformation of a nanoporous high-entropy alloy,” Journal of Materials Science. 2022. link Times cited: 4 C. Cheng, S. Ma, and S. Wang, “The Role of Phonon Anharmonicity on the Structural Stability and Phonon Heat Transport of Crfeconicux High-Entropy Alloys at Finite Temperatures,” SSRN Electronic Journal. 2022. link Times cited: 0 D.-Q. Doan, A.-S. Tran, and N.-C. Vu, “Grain and twin boundaries dependent mechanical behavior of FeCoCrNiCu high-entropy alloy,” Materials Today Communications. 2022. link Times cited: 4 H. Li, Y. Li, Y. Nie, and S. Yan, “Small-scale mechanical properties and deformation mechanisms of a laser welded CrCoNi medium-entropy alloy joint,” Materials Science and Engineering: A. 2022. link Times cited: 2 T. Gao et al., “Molecular dynamics simulations of tensile response for FeNiCrCoCu high-entropy alloy with voids,” International Journal of Mechanical Sciences. 2022. link Times cited: 22 S. Liu, G.-zhu Feng, L. Xiao, Y. Guan, and W. Song, “Shock-induced dynamic response in single and nanocrystalline high-entropy alloy FeNiCrCoCu,” International Journal of Mechanical Sciences. 2022. link Times cited: 14 H. Xie, Z. Ma, W. Zhang, H. Zhao, and L. Ren, “Phase transition in shock compressed high-entropy alloy FeNiCrCoCu,” International Journal of Mechanical Sciences. 2022. link Times cited: 15 D. Hua et al., “Formation mechanism of hierarchical twins in the CoCrNi medium entropy alloy,” Journal of Materials Science & Technology. 2022. link Times cited: 17 S. Singh and A. Parashar, “Shock resistance capability of multi-principal elemental alloys as a function of lattice distortion and grain size,” Journal of Applied Physics. 2022. link Times cited: 7 Abstract: This article aims to study the shock resistance capability o… read more Abstract: This article aims to study the shock resistance capability of multi-element alloys. In this study, we utilized nonequilibrium molecular dynamics-based simulations with an embedded atom method potential to predict the deformation governing mechanism in a multi-elemental alloy system subjected to shock loading. The evolution of shock front width, longitudinal stress, shear stress, and dislocation density were investigated for different polycrystalline multi-element systems containing different mean grain sizes of 5, 10, and 18 nm, respectively. In order to quantify the effect of lattice distortion, average atom (A-atom) potential for quinary (high entropy) and ternary (medium entropy) configurations was also developed in this work. The random composition of multi-element alloys was replaced with single atom-based A-atom arrangements to study the effect of lattice distortion on shock resistance capabilities of high entropy alloy and medium entropy alloy. It was predicted from simulations that a higher value of lattice distortion component in the CoCrCuFeNi alloy leads to provide superior resistance against shock wave propagation as compared to the ternary alloy CrFeNi. In nanocrystalline configurations, dislocations, and stacking faults, only dislocations governed the deformation mechanics in monocrystalline configurations. The simulations indicate that grain size significantly affects the rates of generation of secondary/partial dislocations, hence affecting the stresses and the deformation mechanism of the structures. read less S. Hayakawa and H. Xu, “Interaction between a dislocation and nanotwin–hcp lamella in Ni-based concentrated alloys from atomistic simulations,” Scripta Materialia. 2022. link Times cited: 2 D.-Q. Doan, “Effects of crystal orientation and twin boundary distance on mechanical properties of FeNiCrCoCu high-entropy alloy under nanoindentation,” Materials Chemistry and Physics. 2022. link Times cited: 9 G. Li et al., “Stabilizing defective coherent twin boundaries for strong and stable nanocrystalline nanotwinned Cu,” Acta Materialia. 2022. link Times cited: 5 S. K. Singh and A. Parashar, “Effect of lattice distortion and grain size on the crack tip behaviour in Co-Cr-Cu-Fe-Ni under mode-I and mode-II loading,” Engineering Fracture Mechanics. 2022. link Times cited: 9 H. Xie, Z. Ma, W. Zhang, H. Zhao, and L. Ren, “Probing the atomic-scale origins of anti-friction and wear-resisting in graphene-coated high-entropy alloys,” Materials & Design. 2022. link Times cited: 7 D. Trong, V. C. Long, and Ș. Ţălu, “Effects of Number of Atoms and Doping Concentration on the Structure, Phase Transition, and Crystallization Process of Fe1-x-yNixCoy Alloy: A Molecular Dynamic Study,” Applied Sciences. 2022. link Times cited: 6 Abstract: In this study, molecular dynamics simulations are employed t… read more Abstract: In this study, molecular dynamics simulations are employed to study the influencing factors such as doping concentration, number of atoms, and temperature on the structural characteristics, phase transition, and crystallization of Fe1-x-yNixCoy alloy. The results show that Fe1-x-yNixCoy alloy always exists with three metals, Fe, Ni, and Cu, which are distributed quite evenly according to the ratio of tap phase concentration. In Fe1-x-yNixCoy alloy, there are always six types of links, Fe–Fe, Fe–Ni, Fe–Co, Ni–Ni, Ni–Co, and Co–Co. Calculated results showed with the increases in the doping concentration, the length of links (r) has a constant value and the height g(r) of the Radial Distribution Function (RDF) has a modified value. The process of increasing the concentration of Fe doping, and reducing the concentration of Co doping leads to an increase in crystallization, a decrease in the size (l) of the alloy, and the total energy of the system (Etot) increases and then decreases. Similarly, increasing the number of atoms leads to an increase in crystallization, but with an increase in temperature, the crystallization process decreases (that corresponds to the change in the number of structural units for the Face-centered cubic (FCC), Hexagonal Close-Packed (HCP), Body-centered cubic (BCC), and Amorphous (Amor)). The obtained results serve as a basis for experimental research in developing new magnetic materials in the future. read less R. Salloom, M. Baskes, and S. G. Srinivasan, “Atomic level simulations of the phase stability and stacking fault energy of FeCoCrMnSi high entropy alloy,” Modelling and Simulation in Materials Science and Engineering. 2022. link Times cited: 4 Abstract: High entropy alloys (HEAs) have many promising properties be… read more Abstract: High entropy alloys (HEAs) have many promising properties beneficial to advanced technologies. However, their underlying deformation mechanisms are largely unclear. So, as a first step, we have developed a modified embedded atom method potential for FeCoCrMnSi alloys to study such mechanisms. We predict the phase stability, chemical short-range ordering (CSRO), and stacking fault energy (SFE) of a specific alloy system using molecular dynamics (MD) and hybrid Monte-Carlo and molecular dynamics (MC/MD) simulation techniques. Room temperature MD simulations showed that both the potential energy and free energy of the single phase ε-hcp alloy is marginally more stable than the γ-fcc phase alloy, which resulted in a large, negative SFE. However, the room temperature MC/MD simulation showed an opposite trend where the γ-fcc phase was found to be more stable than the ε-hcp phase, and this resulted in a small, positive SFE. The prediction of the lower energy γ-fcc phase and resultant SFE agreed well with the experimentally reported SFE and phase stability for the Fe40Co20Cr15Mn20Si5 HEA, illustrating the importance of CSRO. Also, the calculated basal SFE of the hcp phase was close to that of the fcc phase. Therefore, the MC/MD implementation is crucial for the proper prediction of the phase stability and structural evolution in this HEA system. Many previous studies showed the ability of hybrid MC/MD technique to obtain consistent structural and configurational information of different alloy systems. The current work illustrates the potential of accelerating HEA materials development by utilizing computational methods based on the MC/MD technique which can reduce time and cost associated with experimental methods. read less D.-Q. Doan and T. Fang, “Effect of vibration parameters on the material removal characteristics of high-entropy alloy in scratching,” International Journal of Mechanical Sciences. 2022. link Times cited: 8 H. Xie, Z. Ma, W. Zhang, H. Zhao, and L. Ren, “Strengthening effect of high-entropy alloys endowed by monolayer graphene,” Materials Today Physics. 2022. link Times cited: 7 J. Chen, Y. Ding, X. Zhang, Y. Gao, and Y. Ma, “Intrinsic stacking fault energy and mechanism for deformation twin formation of solid solution matrix in Ni-based superalloys,” Vacuum. 2022. link Times cited: 5 S. Chen, T. Wang, X. Li, Y. Cheng, G. Zhang, and H. Gao, “Short-Range Ordering and its Impact on Thermodynamic Property of High-Entropy Alloys,” Acta Materialia. 2022. link Times cited: 15 T.-X. Bui, T. Fang, and C.-I. Lee, “Deformation and machining mechanism of nanocrystalline NiCoCrFe high entropy alloys,” Journal of Alloys and Compounds. 2022. link Times cited: 8 Y. Luo, Z.-an Tian, Q. Zheng, L. Hu, and K. Dong, “Crystallization insights revealed by simulation solidification study of Fe63Ni33Co4 alloy melt at subcritical cooling rate,” Journal of Non-Crystalline Solids. 2022. link Times cited: 1 S. K. Singh and A. Parashar, “Effect of lattice distortion and nanovoids on the shock compression behavior of (Co-Cr-Cu-Fe-Ni) high entropy alloy,” Computational Materials Science. 2022. link Times cited: 22 X. Feng, K. Cao, X. Huang, G. Li, and Y. Lu, “Nanolayered CoCrFeNi/Graphene Composites with High Strength and Crack Resistance,” Nanomaterials. 2022. link Times cited: 4 Abstract: Emerging high-entropy alloy (HEA) films achieve high strengt… read more Abstract: Emerging high-entropy alloy (HEA) films achieve high strength but generally show ineludible brittle fractures, strongly restricting their micro/nano-mechanical and functional applications. Nanolayered (NL) CoCrFeNi/graphene composites are elaborately fabricated via magnetron sputtering and the transfer process. It is uncovered that NL CoCrFeNi/graphene composite pillars exhibit a simultaneous ultra-high strength of 4.73 GPa and considerable compressive plasticity of over 20%. Detailed electron microscope observations and simulations reveal that the monolayer graphene interface can effectively block the crack propagation and stimulate dislocations to accommodate further deformation. Our findings open avenues for the fabrication of high-performance, HEA-based composites, thereby addressing the challenges and unmet needs in flexible electronics and mechanical metamaterials. read less H.-Y. Xie, Z. Ma, H. Zhao, and L. Ren, “Atomic perspective of contact protection in graphene-coated high-entropy films,” Tribology International. 2022. link Times cited: 10 I. Mastorakos and J. Ma, “Composition influence on edge dislocation mobility in an FCC high-entropy alloy,” MRS Advances. 2022. link Times cited: 0 Abstract: Molecular dynamics simulations were conducted to investigate… read more Abstract: Molecular dynamics simulations were conducted to investigate the mobility of edge dislocation on FeNiCrCoCu FCC high-entropy alloy. We calculated the effects of temperature and stress on the dislocation velocity and evaluated the material’s drag coefficient. The drag coefficient was found to be one order of magnitude higher compared to ferritic and austenitic steels. In turn, the dislocation mobility is one order of magnitude lower, resulting in much higher strength. Furthermore, the simulation results suggest that the velocity of the edge dislocation fluctuates highly at low stresses. The fluctuation decreases at higher stresses until becoming almost negligible. The change at the lower stresses is attributed to the lattice distortion at the local level that affects the dislocation motion. As a result, the dislocation mobility depends strongly on the local composition of the neighborhood of the dislocation in a high-entropy alloy. Graphical abstract read less M. Muralles, J. Oh, and Z. Chen, “Molecular Dynamics Study of Feco Phase Transitions and Thermal Properties Based on an Improved 2nn Meam Potential,” SSRN Electronic Journal. 2022. link Times cited: 3 M. Grant et al., “Integrating atomistic simulations and machine learning to design multi-principal element alloys with superior elastic modulus,” Journal of Materials Research. 2022. link Times cited: 6 Abstract: Multi-principal element, high entropy alloys (HEAs) are an e… read more Abstract: Multi-principal element, high entropy alloys (HEAs) are an emerging class of materials that have found applications across the board. Owing to the multitude of possible candidate alloys, exploration and compositional design of HEAs for targeted applications is challenging since it necessitates a rational approach to identify compositions exhibiting enriched performance. Here, we report an innovative framework that integrates molecular dynamics and machine learning to explore a large chemical-configurational space for evaluating elastic modulus of equiatomic and non-equiatomic HEAs along primary crystallographic directions. Vital thermodynamic properties and machine learning features have been incorporated to establish fundamental relationships correlating Young’s modulus with Gibbs free energy, valence electron concentration, and atomic size difference. In HEAs, as the number of elements increases, interactions between the elastic modulus values and features become increasingly nested, but tractable as long as non-linearity is accounted. Basic design principles are offered to predict HEAs with enhanced mechanical attributes. read less A. Seoane, D. Farkas, and X. Bai, “Influence of compositional complexity on species diffusion behavior in high-entropy solid-solution alloys,” Journal of Materials Research. 2022. link Times cited: 5 Abstract: Detailed comparative molecular dynamics simulations of the d… read more Abstract: Detailed comparative molecular dynamics simulations of the diffusion process in a model quinary equiatomic FeNiCrCoCu FCC alloy are presented. Vacancy-assisted diffusion is studied by a statistical technique obtaining distributions of vacancy formation and migration energy values. In addition, vacancy migration is simulated using molecular dynamics at high temperatures and monitoring mean square displacements over time. To assess the role of compositional complexity, the results are compared to corresponding simulations in each of the pure individual components of the alloy as well as the corresponding “average atom” potential, with similar properties to the alloy but no compositional randomness. The comparison shows that the diffusion kinetics in the random alloy is not slower than in the average atom material or the average of the components, indicating that compositional fluctuations do not always result in “sluggish” diffusion. The results are compared with experimental data for self-diffusion in similar high-entropy alloys. read less C. Ruestes and D. Farkas, “Dislocation emission and propagation under a nano-indenter in a model high entropy alloy,” Computational Materials Science. 2022. link Times cited: 19 Q. Liang, S. Weng, T. Fu, S. Hu, and X. Peng, “Dislocation reaction-based formation mechanism of stacking fault tetrahedra in FCC high-entropy alloy,” Materials Chemistry and Physics. 2022. link Times cited: 11 S. K. Singh, A. Chaurasia, and A. Parashar, “Atomistic simulations to study shock and ultrashort pulse response of high entropy alloy,” Materials Today: Proceedings. 2022. link Times cited: 6 J. Li, X. Yang, P. Wang, and Q. An, “Healing stacking fault tetrahedron in NiFe solid solution alloys through grain boundary migration,” Journal of Nuclear Materials. 2022. link Times cited: 2 Y. Gao et al., “Growth Pattern of Homogeneous and Heterogeneous Nucleation in High-Entropy FeNiCrCoCu Alloys,” Crystal Growth & Design. 2022. link Times cited: 5 T. Shen, H. Y. Song, M. An, and Y. L. Li, “Uncovering strengthening and softening mechanisms of nano-twinned CoCrFeCuNi high entropy alloys by molecular dynamics simulation,” Journal of Applied Physics. 2022. link Times cited: 6 Abstract: High-entropy alloys (HEAs) break the design concept of tradi… read more Abstract: High-entropy alloys (HEAs) break the design concept of traditional alloys and exhibit excellent mechanical properties. However, as a new member of the alloy family in recent years, the dependence of the deformation behavior of the HEAs on alloy composition and twin boundary (TB) is still unclear, and many phenomena urgently need to be revealed. Here, the effects of TB spacing and Ni concentration on the mechanical properties and deformation behavior of the nano-twinned (CoCrFeCu)1−XNiX HEA (nt-HEA) under tensile loading are investigated by molecular dynamics simulation. The results show that with the decrease in TB spacing, the average flow stress of the nt-HEA changes from Hall–Petch strengthening to inverse Hall–Petch softening. When the TB spacing is greater than a critical value, the plastic deformation mechanism is dominated by the slip of partial dislocations. However, when the TB spacing is less than the critical value, the plastic deformation mechanism is transformed into the formation of voids induced by the amorphous phase, which becomes the key factor for the softening of the nt-HEA. It is also found that the mechanical properties of the nt-HEA can also change from strengthening to softening by adjusting Ni concentration, which is closely related to the change of stacking fault energy of the nt-HEA. In addition, the plastic deformation mechanism and voids formation mechanism of the nt-HEA are also discussed in detail. read less J. Li, X. Yang, P. Wang, and Q. An, “Dynamic interactions between low-angle grain boundary and stacking fault tetrahedron in Ni-Fe solid solution alloys,” Journal of Alloys and Compounds. 2022. link Times cited: 7 R. Konchakov, A. Makarov, A. Aronin, N. Kobelev, and V. Khonik, “Elastic Dipoles in Crystal and Glassy Aluminum and High-Entropy Fe20Ni20Cr20Co20Cu20 Alloy,” JETP Letters. 2022. link Times cited: 1 M. Abere et al., “A predictive analytical model of thermal conductivity for aluminum/transition metal high-entropy alloys,” Scripta Materialia. 2022. link Times cited: 6 Z. Bai, T. Fu, S. Weng, Y. Zhao, and X. Peng, “Deformation characteristics of nanolayered dual-phase CrCoNi medium-entropy alloy nanowires,” Materials Today Communications. 2022. link Times cited: 1 S. Yan, H. Zhou, Z. Zhu, Y. Fu, and J. Tian, “High strength-ductility synergy in a laser welded dissimilar joint of CrCoNi medium-entropy alloy and stainless steel,” Materials Science and Engineering: A. 2022. link Times cited: 11 Y. Cui, Z. Chen, S. Gu, W. Yang, and Y. Ju, “Investigating size dependence in nanovoid-embedded high-entropy-alloy films under biaxial tension,” Archive of Applied Mechanics. 2022. link Times cited: 4 T. Fu et al., “Twin boundary migration and reactions with stacking fault tetrahedron in Cu and CoCrCuFeNi high-entropy alloy,” Journal of Materials Research and Technology. 2022. link Times cited: 10 J. Peng et al., “Vacancy dependent mechanical behaviors of high-entropy alloy,” International Journal of Mechanical Sciences. 2022. link Times cited: 19 J. Li et al., “Study on wear behavior of FeNiCrCoCu high entropy alloy coating on Cu substrate based on molecular dynamics,” Applied Surface Science. 2021. link Times cited: 48 Y. Liu, R. Li, and Q. Peng, “The preexisting edge dislocations as recombination center of point defects enhancing irradiation tolerance in CoCrCuFeNi high entropy alloy,” Materialia. 2021. link Times cited: 7 C. Zhang et al., “Laser powder bed fusion of high-entropy alloy particle-reinforced stainless steel with enhanced strength, ductility, and corrosion resistance,” Materials & Design. 2021. link Times cited: 17 H. Liu, C. Peng, X. Li, S. Wang, and L. Wang, “The Effect of Phase Separation on the Mechanical Behavior of the Co–Cr–Cu–Fe–Ni High-Entropy Alloy,” Materials. 2021. link Times cited: 4 Abstract: Phase separation phenomena in high-entropy alloys (HEAs) hav… read more Abstract: Phase separation phenomena in high-entropy alloys (HEAs) have attracted much attention since their discovery, but little attention has been given to the dynamics of the deformation mechanism of this kind of HEA during uniaxial tension, which limits their widespread and practical utility. In this work, molecular dynamics simulation was used to study the effect of phase separation on the mechanical properties of an HEA under uniaxial tensile loading. Moreover, the associated deformation behavior of the Co–Cr–Cu–Fe–Ni HEA was investigated at the nanoscale. Models with Cu-rich grain boundaries or grains were constructed. The results showed that Cu-rich grain boundaries or grains lowered the strength of the Co–Cr–Cu–Fe–Ni HEA, and Cu-rich grain boundaries significantly reduced ductility. This change of mechanical properties was closely associated with a deformation behavior. Furthermore, the deformation behavior was affected by the critical resolved shear stress of Cu-rich and Cu-depleted regions and the uneven stress distribution caused by phase separation. In addition, dislocation slipping and grain boundary sliding were the main mechanisms of plastic deformation in the Co–Cr–Cu–Fe–Ni HEA. read less Y. Shen and D. Spearot, “Mobility of dislocations in FeNiCrCoCu high entropy alloys,” Modelling and Simulation in Materials Science and Engineering. 2021. link Times cited: 18 Abstract: Dislocations in high entropy alloys (HEAs) are wavy and have… read more Abstract: Dislocations in high entropy alloys (HEAs) are wavy and have natural pinning points due to the variable chemical and energetic landscape surrounding the dislocation core. This can influence the critical shear stress necessary to initiate dislocation motion and the details associated with sustained dislocation glide. The objective of this work is to determine the relationship between Schmid shear stress and dislocation velocity in single phase FCC FeNiCrCoCu HEAs using molecular dynamics simulations, with comparisons made to dislocation motion in homogeneous Ni and Cu. Simulations are performed for four different dislocation character angles: 0◦ (screw), 30◦, 60◦ and 90◦ (edge). Several key differences are reported, compared to what is previously known about dislocation motion in homogeneous FCC metals. For example, the drag coefficient B in the phonon damping regime for HEAs has a nonlinear dependence on temperature, whereas this dependence is linear in Ni. Mobility relationships between different types of dislocations common in homogeneous FCC metals, such as the velocity of screw and 60◦ dislocations being lower than edge and 30◦ dislocations at the same shear stress, do not necessarily hold in HEAs. Dislocation waviness is measured and is found to correlate with the ability of dislocations to glide under an applied shear stress, including the temperature dependence of the drag coefficient B. These results confirm that the influence of HEA chemical complexity on dislocation motion is important and this data can be used to guide development of analytical or empirical models for dislocation mobility in HEAs. ∗Author to whom any correspondence should be addressed. 0965-0393/21/085017+24$33.00 © 2021 IOP Publishing Ltd Printed in the UK 1 Modelling Simul. Mater. Sci. Eng. 29 (2021) 085017 Y Shen and D E Spearot read less D. E. Farache, J. C. Verduzco, Z. D. McClure, S. Desai, and A. Strachan, “Active learning and molecular dynamics simulations to find high melting temperature alloys,” Computational Materials Science. 2021. link Times cited: 9 S. Yuan et al., “Gradient nanotwinned CrCoNi medium-entropy alloy with strength-ductility synergy,” Scripta Materialia. 2021. link Times cited: 31 L. Zhang, K. Qian, B. Schuller, C. Lu, Y. Shibuta, and X. Huang, “Prediction on Mechanical Properties of Non-Equiatomic High-Entropy Alloy by Atomistic Simulation and Machine Learning,” Metals. 2021. link Times cited: 21 Abstract: High-entropy alloys (HEAs) with multiple constituent element… read more Abstract: High-entropy alloys (HEAs) with multiple constituent elements have been extensively studied in the past 20 years, due to their promising engineering application. Previous experimental and computational studies of HEAs focused mainly on equiatomic or near equiatomic HEAs. However, there is probably far more treasure in those non-equiatomic HEAs with carefully designed composition. In this study, the molecular dynamics (MD) simulation combined with machine learning (ML) methods was used to predict the mechanical properties of non-equiatomic CuFeNiCrCo HEAs. A database was established based on a tensile test of 900 HEA single-crystal samples by MD simulation. Eight ML models were investigated and compared for the binary classification learning tasks, ranging from shallow models to deep models. It was found that the kernel-based extreme learning machine (KELM) model outperformed others for the prediction of yield stress and Young’s modulus. The accuracy of the KELM model was further verified by the large-sized polycrystal HEA samples. The results show that computational simulation combined with ML methods is an efficient way to predict the mechanical performance of HEAs, which provides new ideas for accelerating the development of novel alloy materials for engineering applications. read less J. Li, X. Yang, P. Wang, and Q. An, “Concentration-temperature superposition principle for grain boundary migration in Ni(Cu) bicrystals,” Materials today communications. 2021. link Times cited: 6 O. Deluigi, R. Pasianot, F. J. Valencia, A. Caro, D. Farkas, and E. Bringa, “Simulations of primary damage in a High Entropy Alloy: Probing enhanced radiation resistance,” Acta Materialia. 2021. link Times cited: 81 S. Hayakawa and H. Xu, “Temperature-dependent mechanisms of dislocation–twin boundary interactions in Ni-based equiatomic alloys,” Acta Materialia. 2021. link Times cited: 18 D. Farkas, “Deformation behavior of a model high entropy alloy from atomistic simulations,” Materials Science and Engineering A-structural Materials Properties Microstructure and Processing. 2021. link Times cited: 13 H. Wang et al., “Deformation-induced crystalline-to-amorphous phase transformation in a CrMnFeCoNi high-entropy alloy,” Science Advances. 2021. link Times cited: 77 Abstract: In situ TEM experiments reveal the crystalline-to-amorphous … read more Abstract: In situ TEM experiments reveal the crystalline-to-amorphous phase transformation in an ultrafine-grained Cantor alloy. The Cantor high-entropy alloy (HEA) of CrMnFeCoNi is a solid solution with a face-centered cubic structure. While plastic deformation in this alloy is usually dominated by dislocation slip and deformation twinning, our in situ straining transmission electron microscopy (TEM) experiments reveal a crystalline-to-amorphous phase transformation in an ultrafine-grained Cantor alloy. We find that the crack-tip structural evolution involves a sequence of formation of the crystalline, lamellar, spotted, and amorphous patterns, which represent different proportions and organizations of the crystalline and amorphous phases. Such solid-state amorphization stems from both the high lattice friction and high grain boundary resistance to dislocation glide in ultrafine-grained microstructures. The resulting increase of crack-tip dislocation densities promotes the buildup of high stresses for triggering the crystalline-to-amorphous transformation. We also observe the formation of amorphous nanobridges in the crack wake. These amorphization processes dissipate strain energies, thereby providing effective toughening mechanisms for HEAs. read less M. Wang, S. Guo, X. Lin, and W. Huang, “Research on the nucleation and growth of high-entropy alloy,” Materials Letters. 2021. link Times cited: 6 X. Jinkun, H. Tan, J. Chen, A. Martini, and C. Zhang, “Effect of carbon content on microstructure, hardness and wear resistance of CoCrFeMnNiCx high-entropy alloys,” Journal of Alloys and Compounds. 2020. link Times cited: 74 H. Feng et al., “A molecular dynamics investigation into deformation mechanism of nanotwinned Cu/high entropy alloy FeCoCrNi nanolaminates,” Surface & Coatings Technology. 2020. link Times cited: 8 Z. Zhu, S. Yan, H. Chen, and G. Gou, “Unprecedented combination of strength and ductility in laser welded NiCoCr medium entropy alloy joints,” Materials Science and Engineering A-structural Materials Properties Microstructure and Processing. 2020. link Times cited: 12 L. Zhang and Y. Shibuta, “Inverse Hall-Petch relationship of high-entropy alloy by atomistic simulation,” Materials Letters. 2020. link Times cited: 52 J. Liu, “Molecular dynamic study of temperature dependence of mechanical properties and plastic inception of CoCrCuFeNi high-entropy alloy,” Physics Letters A. 2020. link Times cited: 36 S. Yan, Q. H. Qin, and Z. Zhong, “On the real-time atomistic deformation of nano twinned CrCoFeNi high entropy alloy,” Nanotechnology. 2020. link Times cited: 18 Abstract: High entropy alloys (HEAs) holding several principal element… read more Abstract: High entropy alloys (HEAs) holding several principal elements in high concentration have unprecedented combination properties. The design of strong and highly ductile HEAs has attracted extensive attention from researchers in the last decade, such as in mechanisms for inducing different types of phase and nano-sized precipitates. Since some HEAs have low stacking fault energy, nanotwins can form during the plastic deformation process or magnetron sputtering, resulting in enhanced mechanical properties due to the existence of twin boundaries. The addition of twin boundaries is implied to be a promising method in engineering HEAs. Understanding how these twin boundaries affect the mechanical properties of nanotwinned HEAs is the key to designing strong and ductile examples. In this study, we performed a large-scale molecular dynamic simulation to investigate the mechanical properties of HEAs with different twin boundary spacings at various temperatures. The results show that the strength of HEAs at all tested temperatures increases with decreasing twin boundary spacing until a lower critical value of 1.83 nm is reached, which is close to the experimental value (2 nm). The strength of the HEAs at all tested temperatures decreases as the twin boundary spacing is decreased further. The dislocation motion transitions at the critical twin boundary spacing. In the sample with a twin boundary spacing bigger than 1.83 nm, Shockley dislocations tend to intersect the twin boundaries and glide in the hardening modes; on the other hand, Shockley dislocations travel along the direction parallel to the twin boundaries in samples with a twin boundary spacing smaller than 1.83 nm, leading to detwinning and softening in the HEAs. The dislocation motion and entanglement at 1 K are respectively slower and stronger than those at 300 K; the grain boundary activity is more obvious at a higher temperature. A mechanistic theoretical model together with a Hall–Petch relationship is then proposed to consider the coupled twin boundary and temperature effect on the deformation of nanotwinned HEAs. read less M. Kretova, R. Konchakov, N. Kobelev, and V. Khonik, “Point Defects and Their Properties in the Fe20Ni20Cr20Co20Cu20 High-Entropy Alloy,” JETP Letters. 2020. link Times cited: 5 W. Li, S. Rao, Q. Wang, H. Fan, J. Yang, and J. El-Awady, “Core structure and mobility of edge dislocations in face-centered-cubic chemically complex NiCoFe and NiCoFeCu equiatomic solid-solution alloys,” Materialia. 2020. link Times cited: 18 R. Pasianot and D. Farkas, “Atomistic modeling of dislocations in a random quinary high-entropy alloy,” Computational Materials Science. 2020. link Times cited: 34 K. Shiotani, T. Niiyama, and T. Shimokawa, “Dislocation Emission from Grain Boundaries in High-Entropy Alloys: Influence of Atomic Compositions at Grain Boundaries,” Journal of the Society of Materials Science, Japan. 2020. link Times cited: 0 Abstract: High-Entropy Alloys (HEAs) are alloys in solid solution with… read more Abstract: High-Entropy Alloys (HEAs) are alloys in solid solution with five or more elements and exhibit excellent mechanical properties. However, the mechanism has not been fully understood yet. Because general grain boundaries (GBs) contain various size of atomic free volume, a deviation of atomic compositions at GBs may appear in HEAs by replacing atoms with different atomic sizes to reduce atomic free volume at GBs. In this study, the influence of the deviation of atomic compositions at GBs on dislocation emission from GBs in HEAs is investigated through two dimensional atomic simulations. Various equiatomic HEAs with five elements are modeled by a modified Morse (two body atomic) potential. Thermal equilibrium GBs at finite temperatures are obtained by hybrid Monte Carlo-molecular dynamics simulations. As results, GBs in HEAs mainly consist of two elements with the minimum and maximum atomic size and the critical stress to emit dislocations from the GBs increases as the deviation of atomic compositions becomes large. read less G. Ackland and G. Bonny, “Interatomic Potential Development,” Comprehensive Nuclear Materials. 2020. link Times cited: 4 K. Yashiro, S. Honda, R. Terada, and K. Naito, “Molecular dynamics simulation of indentation-cutting on Ni and Cu by rigid Fe tool (Focus on combination of surface structure of tool and work),” Transactions of the JSME (in Japanese). 2020. link Times cited: 0 Abstract: 2D-like indentations are performed by molecular dynamics sim… read more Abstract: 2D-like indentations are performed by molecular dynamics simulation as “nanometric indentation cutting”. A 90 degree triangle rigid bcc-Fe indenter with (001) or (110) surfaces is continuously drove into single crystalline fcc-Ni and Cu with free side surface, on three different top surfaces of (001), (110) and (111) of the work materials. Despite of large difference in the elastic constants, there is little difference in the repulsive force between Ni and Cu during cutting. This is because the plastic deformation or dislocation emission immediately occurs without large elastic deformation under the 2D-like inﬁnite-length sharp blade, in contrast to spherical indenter in 3D indentation. Ni(001) work material shows drastic change in the cutting morphology by the tool surface; cleavage cracking occurs from a line defect ahead of the (001) tool while smooth cut at the tool end is observed on the (110) tool. The key of this difference is the atomic roughness of the tool surface; the rough (001) tool leads drag and rotation of the work surface, nucleating complicated small grains around the tool. The smooth (110) tool shows growth of single grain, in which the (111) plane is parallel to the cutting direction, at the front of the contact surface. Ni work also shows various deformation mode compared to Cu work, e.g. deformation by large grain growth normal to tool surface in the (110) work and kink formation by dislocation array in the (111) work, due to the high stacking fault energy. read less F. Aquistapace, N. Amigo, J. F. Troncoso, O. Deluigi, and E. Bringa, “MultiSOM: Multi-layer Self Organizing Maps for local structure identification in crystalline structures,” Computational Materials Science. 2023. link Times cited: 2 B. Yao, Z. R. Liu, and R. F. Zhang, “EAPOTc: An integrated empirical interatomic potential optimization platform for compound solids,” Computational Materials Science. 2022. link Times cited: 1 E. Huang et al., “Machine-learning and high-throughput studies for high-entropy materials,” Materials Science and Engineering: R: Reports. 2022. link Times cited: 39 S. Risal, W. Zhu, P. Guillén, and L. Sun, “Improving phase prediction accuracy for high entropy alloys with Machine learning,” Computational Materials Science. 2021. link Times cited: 31 A. Naghdi et al., “Dislocation plasticity in equiatomic NiCoCr alloys: Effect of short-range order,” Physical Review B. 2022. link Times cited: 3 Abstract: Equiatomic NiCoCr solid solutions have been recently shown t… read more Abstract: Equiatomic NiCoCr solid solutions have been recently shown to display exceptional mechanical properties, that have been suggested to be linked to nanostructural short-range order (SRO) features that may arise from thermal treatments, such as annealing or/and aging. Here, we use hybrid Monte Carlo-Molecular Dynamics simulations to gain further insights of thermal effects on the SRO formation as well as the edge dislocation plasticity mechanisms of equiatomic NiCoCr face-centered cubic solid solution. For that purpose, we utilize two well-known NiCoCr interatomic potentials, one of which displays well documented SRO, believed to be linked to experimental evidence and labeled as the Li-Sheng-Ma potential, while the other (Farkas-Caro) does not. We use these two potentials to discern short range ordering (from inherent randomness in random solid solutions) and understand how SROs influence dislocation depinning dynamics in various thermal annealing scenarios. In this context, we used robust, scale-dependent metrics to infer a characteristic SRO size in the Li-Sheng-Ma case by probing local concentration fluctuations which otherwise indicate uncorrelated patterns in the Farkas-Caro case in a close agreement with random alloys. Using relevant order parameters, we also report on the drastic increase of chemical ordering within the stacking fault region. More importantly, we find that the Li-Sheng-Ma potential leads to excellent edge dislocation depinning strength with low stacking fault width. Our findings indicate an enhanced roughening mechanism due to the SROs-misfit synergy that leads to significant improvements in dislocation glide resistance. We argue that the improvements in alloy strength have their atomistic origins in the interplay between nanoscopic SROs and atomic-level misfit properties. read less F. Aquistapace et al., “Atomistic Simulations of Ductile Failure in a b.c.c. High-Entropy Alloy,” High Entropy Alloys & Materials. 2022. link Times cited: 5 J. Qi, C. Oberdorfer, W. Windl, and E. Marquis, “Ab initio simulation of field evaporation,” Physical Review Materials. 2022. link Times cited: 5 Abstract: A new simulation approach of field evaporation is presented.… read more Abstract: A new simulation approach of field evaporation is presented. The model combines classical electrostatics with molecular dynamics (MD) simulations. Unlike previous atomic-level simulation approaches, our method does not rely on an evaporation criterion based on thermal activation theory, instead, electric-field-induced forces on atoms are explicitly calculated and added to the interatomic forces. Atoms then simply move according to the laws of classical molecular dynamics and are"evaporated"when the external force overcomes interatomic bonding. This approach thus makes no ad-hoc assumptions concerning evaporation fields and criteria, which makes the simulation fully physics-based and"ab-initio"apart from the interatomic potential. As proof of principle, we perform simulations to determine material dependent critical voltages which allow assessing the evaporation fields and the corresponding steady-state tip shapes in different metals. We also extract critical evaporation fields in elemental metals and sublimation energies in a high entropy alloy to have a more direct comparison with tabulated values. In contrast to previous approaches, we show that our method is able to successfully reproduce the enhanced zone lines observed in experimental field desorption patterns. We also demonstrate the need for careful selection of the interatomic potential by a comparative study for the example of Cu-Ni alloys. read less R. Jagatramka, C. Wang, and M. Daly, “An analytical method to quantify the statistics of energy landscapes in random solid solutions,” Computational Materials Science. 2022. link Times cited: 1 J. Mayandi et al., “Controlling the Electrical Properties of Reactively Sputtered High Entropy Alloy CrFeNiCoCu Films,” Journal of Electronic Materials. 2021. link Times cited: 2 L. Xu, L. Casillas-Trujillo, Y. Gao, and H. Xu, “Compositional effects on stacking fault energies in Ni-based alloys using first-principles and atomistic simulations,” Computational Materials Science. 2021. link Times cited: 5 C. Ruestes and D. Farkas, “Deformation response of high entropy alloy nanowires,” Journal of Materials Science. 2021. link Times cited: 12 J. S. Andrade, I. N. Bastos, and L. C. R. Aliaga, “Determinação das características estruturais e mecânicas da liga de alta entropia Hf-Nb-Ta-Zr,” VETOR - Revista de Ciências Exatas e Engenharias. 2021. link Times cited: 0 Abstract: Neste artigo, os comportamentos estrutural e mecânico da lig… read more Abstract: Neste artigo, os comportamentos estrutural e mecânico da liga equiatômica de alta entropia Hf-Nb-Ta-Zr foram estudados mediante simulações computacionais de dinâmica molecular. As simulações foram realizadas no código livre LAMMPS, em um sistema composto de 154.000 átomos que interagiram sob o potencial Embedded Atom Method (EAM). O estudo focou na estrutura cúbica de corpo centrado (CCC). Esta estrutura apresenta a maior estabilidade estrutural ou a menor energia potencial a 0 K. A liga foi submetida a ensaios de nanoindentação utilizando um penetrador virtual esférico de diâmetro de 40 Å. Ensaiou-se à temperatura de 10 K para eliminar as contribuições térmicas dos átomos, em três planos cristalográficos (001), (011) e (111), e identificar efeitos de anisotropia. A evolução estrutural da liga foi analisada mediante as funções de distribuição radial parcial (PRDF), funções de distribuição radial total (TRDF) e também por difração de raios-X. As curvas de carregamento-descarregamento mostraram que a nanoindentação na superfície correspondente ao plano (011) requer a maior força de indentação, de cerca de 142 nN, enquanto que o plano (111) conduz à maior deformação elástica antes do início da deformação plástica. read less J. Zhao et al., “Liquid Structure and Thermophysical Properties of Ternary Ni-Fe-Co Alloys Explored by Molecular Dynamics Simulations and Electrostatic Levitation Experiments,” Metallurgical and Materials Transactions A. 2021. link Times cited: 6 Z. Hao, X. Han, Y. Fan, and Z. Lou, “Microscopic Study on the Mechanism of Tool Bond Wear in Cutting Ni–Fe-Cr-Co–Cu Series Nickel-Base Superalloy,” International Journal of Precision Engineering and Manufacturing. 2021. link Times cited: 2 D. Farkas, “Varying Diffusion Kinetics Along Random Grain Boundaries in a Model Austenitic Stainless Steel,” Metallurgical and Materials Transactions A. 2021. link Times cited: 4 J. Li, X. Yang, and P. Wang, “Shear-coupled grain boundary migration in bicrystal Ni with metallic dopant segregation,” Journal of Materials Research. 2021. link Times cited: 5 Abstract: The shear-coupled grain boundary (GB) migration in bicrystal… read more Abstract: The shear-coupled grain boundary (GB) migration in bicrystal Ni with metallic dopant segregation was investigated by the molecular dynamics simulations. Different from the approximately linear relation of the GB migration of pure bicrystal Ni with the nominal shear strain, the curve of doped bicrystal Ni can be divided into three stages. The threshold strain, saturated strain, and saturated GB migration displacement can be used to characterize them. They are considerably affected by the Cr concentration in GB, temperature, and dopant type. The higher the dopant concentration is or the lower the temperature is, the greater the resistance to GB migration is. Cu dopant induces the greatest resistance, Cr and Fe dopants have great effect on the GB migration, but Co has almost no influence. All these hindering effects can be explained from the variation of the number of pinning points induced by the dopant atoms in GB. read less J. Li, Q. Fang, and P. Liaw, “Microstructures and Properties of High‐Entropy Materials: Modeling, Simulation, and Experiments,” Advanced Engineering Materials. 2020. link Times cited: 32 Abstract: The performances of high‐entropy materials (HEMs), including… read more Abstract: The performances of high‐entropy materials (HEMs), including high‐entropy alloys, high‐entropy ceramics, and high‐entropy polymers, with unique characteristics (high mixing entropy, serious lattice distortion, and short‐range order) determined by experiments are out of the ordinary, such as the excellent mechanical properties. The important research methods on HEMs are briefly introduced from the physical modeling, multiscale simulation, and experiments at various scales. The microstructures (dislocation, twinning, grain boundary, and phase) and performances (mechanical property, physical property, chemical property, optical property, medical property, and irradiation property) are summarized. Future directions of research and development with a focus on modeling and simulation in HEMs are discussed. In the next, HEMs with the unique properties would be promising candidates for industrial applications beyond conventional alloys. read less M. M. Aish and S. A. Aljasar, “Thermo-mechanical properties of V-5Cr-5Ti alloy: 3D molecular dynamics simulation,” International Journal of Physical Sciences. 2020. link Times cited: 0 Abstract: This paper presents the results of the study of 3D molecular… read more Abstract: This paper presents the results of the study of 3D molecular dynamics simulation to investigate the thermomechanical properties of the V-5Cr-5Ti ternary alloy. The main purpose of this work is to evaluate the quality of the Finnis-Sinclair potential for V-rich V-Cr-Ti random alloys with a body-centered-cubic (bcc) structure. The results demonstrated that the elastic constants of the V-5Cr-5Ti alloy are close to the corresponding value of pure metal vanadium. The two-phase method coexistence solid-liquid was applied to determine the melting point of this alloy at standard pressure. The equilibrium melting point was found at 2237 K, slightly higher than the melting point of Vanadium at the same pressure. Key words: Thermomechanical, V-5Cr-5Ti, Finnis Sinclair potential, elastic constant, melting point, two-phase method. read less H. Feng et al., “Indentation-induced plastic behaviour of nanotwinned Cu/high entropy alloy FeCoCrNi nanolaminate: an atomic simulation,” RSC Advances. 2020. link Times cited: 17 Abstract: Using large-scale molecular dynamics (MD) simulations, the e… read more Abstract: Using large-scale molecular dynamics (MD) simulations, the effects of interface and layer number in the nanoindentation response of experimentally observed nanotwinned Cu/high entropy alloy (HEA) FeCoCrNi nanolaminate are studied. The dislocations are nucleated and emitted, which are more limited to the first twinning layer > second twinning layer > HEA layer. The stacking fault strengthening is pronounced due to the obvious difference of stacking fault energy between Cu and HEA, which can be rarely observed from the previous work in traditional alloys and metals. After the indentation induced deformation, the nanotwinned Cu/HEA FeCoCrNi nanolaminates for different layer numbers generate a mass of Shockley partial dislocations to cause the good plasticity, attributed to the strong strain gradient effect. The strong layer number and interface structure effects found here can provide insight for the design of advanced nanolaminate with high strength and good plasticity. read less D. Farkas, “Grain boundary structure in high-entropy alloys,” Journal of Materials Science. 2020. link Times cited: 23
Funding	Award Number: 1507846 Funder: Division of Materials Research

Short KIM ID The unique KIM identifier code.	MO_803527979660_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_FarkasCaro_2018_FeNiCrCoCu__MO_803527979660_000
DOI	10.25950/8c2ffcf6 https://doi.org/10.25950/8c2ffcf6 https://commons.datacite.org/doi.org/10.25950/8c2ffcf6
KIM Item Type Specifies whether this is a Portable Model (software implementation of an interatomic model); Portable Model with parameter file (parameter file to be read in by a Model Driver); Model Driver (software implementation of an interatomic model that reads in parameters).	Portable Model using Model Driver EAM_Dynamo__MD_120291908751_005
Driver	EAM_Dynamo__MD_120291908751_005
KIM API Version	2.2
Potential Type	eam

Verification Check Dashboard

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Grade	Name	Category	Brief Description	Full Results	Aux File(s)
P All elements claimed by model are supported in at least one of the tested configurations.	vc-species-supported-as-stated	mandatory	The model supports all species it claims to support; see full description.	Results	Files
P Periodic boundary conditions were correctly supported for all configurations that the model was able to compute.	vc-periodicity-support	mandatory	Periodic boundary conditions are handled correctly; see full description.	Results	Files
P Model energy has permutation symmetry for all configurations the model was able to compute.	vc-permutation-symmetry	mandatory	Total energy and forces are unchanged when swapping atoms of the same species; see full description.	Results	Files
B The letter grade B was assigned because the normalized error in the computation was 6.03949e-08 compared with a machine precision of 2.22045e-16. The letter grade was based on 'score=log10(error/eps)', with ranges A=[0, 7.5], B=(7.5, 10.0], C=(10.0, 12.5], D=(12.5, 15.0), F>15.0. 'A' is the best grade, and 'F' indicates failure.	vc-forces-numerical-derivative	consistency	Forces computed by the model agree with numerical derivatives of the energy; see full description.	Results	Files
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: Cu

Species: Fe

Species: Ni

Species: Co

Species: Cr

Cohesive Energy Graph

This graph shows the cohesive energy versus volume-per-atom for the current mode for four mono-atomic cubic phases (body-centered cubic (bcc), face-centered cubic (fcc), simple cubic (sc), and diamond). The curve with the lowest minimum is the ground state of the crystal if stable. (The crystal structure is enforced in these calculations, so the phase may not be stable.) Graphs are generated for each species supported by the model.

Species: Co

Species: Fe

Species: Cu

Species: Ni

Species: Cr

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: Cu

Species: Cr

Species: Co

Species: Ni

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: Cu

Species: Cr

Species: Ni

Species: Fe

Species: Co

FCC Lattice Constant

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

Species: Fe

Species: Co

Species: Cr

Species: Cu

Species: Ni

FCC Stacking Fault Energies

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

Species: Cu

Species: Ni

FCC Surface Energies

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

Species: Cu

Species: Ni

SC Lattice Constant

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

Species: Co

Species: Cu

Species: Fe

Species: Ni

Species: Cr

Cubic Crystal Basic Properties Table

Species: Co

Species: Cr

Species: Cu

Species: Fe

Species: Ni

Tests

CohesiveEnergyVsLatticeConstant__TD_554653289799_003

Cohesive energy versus lattice constant curve for monoatomic cubic lattices v003

Creators:
Contributor: karls
Publication Year: 2019
DOI: https://doi.org/10.25950/64cb38c5

This Test Driver uses LAMMPS to compute the cohesive energy of a given monoatomic cubic lattice (fcc, bcc, sc, or diamond) at a variety of lattice spacings. The lattice spacings range from a_min (=a_min_frac*a_0) to a_max (=a_max_frac*a_0) where a_0, a_min_frac, and a_max_frac are read from stdin (a_0 is typically approximately equal to the equilibrium lattice constant). The precise scaling and number of lattice spacings sampled between a_min and a_0 (a_0 and a_max) is specified by two additional parameters passed from stdin: N_lower and samplespacing_lower (N_upper and samplespacing_upper). Please see README.txt for further details.

Test	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Cohesive energy versus lattice constant curve for bcc Co v004	view	9966
Cohesive energy versus lattice constant curve for bcc Cr v004	view	10016
Cohesive energy versus lattice constant curve for bcc Cu v004	view	10473
Cohesive energy versus lattice constant curve for bcc Fe v004	view	20537
Cohesive energy versus lattice constant curve for bcc Ni v004	view	13865
Cohesive energy versus lattice constant curve for diamond Co v004	view	10772
Cohesive energy versus lattice constant curve for diamond Cr v004	view	11020
Cohesive energy versus lattice constant curve for diamond Cu v004	view	21320
Cohesive energy versus lattice constant curve for diamond Fe v004	view	13194
Cohesive energy versus lattice constant curve for diamond Ni v004	view	17406
Cohesive energy versus lattice constant curve for fcc Co v004	view	9658
Cohesive energy versus lattice constant curve for fcc Cr v004	view	9747
Cohesive energy versus lattice constant curve for fcc Cu v004	view	10075
Cohesive energy versus lattice constant curve for fcc Fe v004	view	13418
Cohesive energy versus lattice constant curve for fcc Ni v004	view	10364
Cohesive energy versus lattice constant curve for sc Co v004	view	10095
Cohesive energy versus lattice constant curve for sc Cr v004	view	9986
Cohesive energy versus lattice constant curve for sc Cu v004	view	15282
Cohesive energy versus lattice constant curve for sc Fe v004	view	9439
Cohesive energy versus lattice constant curve for sc Ni v004	view	18561

ElasticConstantsCrystal__TD_034002468289_000

Elastic constants for arbitrary crystals at zero temperature and pressure v000

Creators:
Contributor: ilia
Publication Year: 2024
DOI: https://doi.org/10.25950/888f9943

Computes the elastic constants for an arbitrary crystal. A robust computational protocol is used, attempting multiple methods and step sizes to achieve an acceptably low error in numerical differentiation and deviation from material symmetry. The crystal structure is specified using the AFLOW prototype designation as part of the Crystal Genome testing framework. In addition, the distance from the obtained elasticity tensor to the nearest isotropic tensor is computed.

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 CrFe in AFLOW crystal prototype A2B_cF24_227_c_b at zero temperature and pressure v000	view	121459
Elastic constants for CrNi in AFLOW crystal prototype A2B_cF24_227_c_b at zero temperature and pressure v000	view	179929
Elastic constants for FeNi in AFLOW crystal prototype A2B_cF24_227_c_b at zero temperature and pressure v000	view	136934

ElasticConstantsCubic__TD_011862047401_006

Elastic constants for cubic crystals at zero temperature and pressure v006

Creators: Junhao Li and Ellad Tadmor
Contributor: tadmor
Publication Year: 2019
DOI: https://doi.org/10.25950/5853fb8f

Computes the cubic elastic constants for some common crystal types (fcc, bcc, sc, diamond) by calculating the hessian of the energy density with respect to strain. An estimate of the error associated with the numerical differentiation performed is reported.

Test	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Elastic constants for bcc Co at zero temperature v006	view	18947
Elastic constants for bcc Cr at zero temperature v006	view	13045
Elastic constants for bcc Cu at zero temperature v006	view	18887
Elastic constants for bcc Fe at zero temperature v006	view	11182
Elastic constants for bcc Ni at zero temperature v006	view	23854
Elastic constants for fcc Co at zero temperature v006	view	10138
Elastic constants for fcc Cr at zero temperature v006	view	21265
Elastic constants for fcc Cu at zero temperature v006	view	18330
Elastic constants for fcc Fe at zero temperature v006	view	18748
Elastic constants for fcc Ni at zero temperature v006	view	12113
Elastic constants for sc Co at zero temperature v006	view	18380
Elastic constants for sc Cr at zero temperature v006	view	29331
Elastic constants for sc Cu at zero temperature v006	view	18480
Elastic constants for sc Fe at zero temperature v006	view	18251
Elastic constants for sc Ni at zero temperature v006	view	54417

EquilibriumCrystalStructure__TD_457028483760_001

Equilibrium structure and energy for a crystal structure at zero temperature and pressure v001

Creators:
Contributor: ilia
Publication Year: 2023
DOI: https://doi.org/10.25950/e8a7ed84

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

Test	Test Results	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Equilibrium crystal structure and energy for Cu in AFLOW crystal prototype A_cF4_225_a v001		view	60590
Equilibrium crystal structure and energy for Cu in AFLOW crystal prototype A_cI2_229_a v001		view	61988

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 CrFe in AFLOW crystal prototype A2B_cF24_227_c_b v002	view	215698
Equilibrium crystal structure and energy for CrNi in AFLOW crystal prototype A2B_cF24_227_c_b v002	view	248837
Equilibrium crystal structure and energy for FeNi in AFLOW crystal prototype A2B_cF24_227_c_b v002	view	287709
Equilibrium crystal structure and energy for CoFe in AFLOW crystal prototype A3B13_tP16_123_abc_defr v002	view	88050
Equilibrium crystal structure and energy for CoFe in AFLOW crystal prototype A3B5_cI16_229_b_ac v002	view	93056
Equilibrium crystal structure and energy for CrNi in AFLOW crystal prototype A3B_cF16_225_ac_b v002	view	108031
Equilibrium crystal structure and energy for FeNi in AFLOW crystal prototype A3B_cF16_225_ac_b v002	view	146358
Equilibrium crystal structure and energy for CoCr in AFLOW crystal prototype A3B_cP4_221_c_a v002	view	92320
Equilibrium crystal structure and energy for CoFe in AFLOW crystal prototype A3B_cP4_221_c_a v002	view	89817
Equilibrium crystal structure and energy for CoNi in AFLOW crystal prototype A3B_cP4_221_c_a v002	view	75314
Equilibrium crystal structure and energy for CrFe in AFLOW crystal prototype A3B_cP4_221_c_a v002	view	82998
Equilibrium crystal structure and energy for CrNi in AFLOW crystal prototype A3B_cP4_221_c_a v002	view	84031
Equilibrium crystal structure and energy for FeNi in AFLOW crystal prototype A3B_cP4_221_c_a v002	view	65682
Equilibrium crystal structure and energy for CrFe in AFLOW crystal prototype A3B_tI8_139_ad_b v002	view	87167
Equilibrium crystal structure and energy for FeNi in AFLOW crystal prototype A3B_tI8_139_ad_b v002	view	86799
Equilibrium crystal structure and energy for CoFe in AFLOW crystal prototype A5B11_tP16_123_aef_bcdr v002	view	80909
Equilibrium crystal structure and energy for CoFe in AFLOW crystal prototype A7B9_cP16_221_acd_bg v002	view	95044
Equilibrium crystal structure and energy for Co in AFLOW crystal prototype A_cF4_225_a v002	view	94750
Equilibrium crystal structure and energy for Cr in AFLOW crystal prototype A_cF4_225_a v002	view	95854
Equilibrium crystal structure and energy for Fe in AFLOW crystal prototype A_cF4_225_a v002	view	94482
Equilibrium crystal structure and energy for Ni in AFLOW crystal prototype A_cF4_225_a v002	view	53287
Equilibrium crystal structure and energy for Cr in AFLOW crystal prototype A_cI2_229_a v002	view	61854
Equilibrium crystal structure and energy for Fe in AFLOW crystal prototype A_cI2_229_a v002	view	81130
Equilibrium crystal structure and energy for Ni in AFLOW crystal prototype A_cI2_229_a v002	view	56932
Equilibrium crystal structure and energy for Cr in AFLOW crystal prototype A_cP8_223_ac v002	view	98978
Equilibrium crystal structure and energy for Co in AFLOW crystal prototype A_hP2_194_c v002	view	57236
Equilibrium crystal structure and energy for Cr in AFLOW crystal prototype A_hP2_194_c v002	view	43686
Equilibrium crystal structure and energy for Fe in AFLOW crystal prototype A_hP2_194_c v002	view	81130
Equilibrium crystal structure and energy for Ni in AFLOW crystal prototype A_hP2_194_c v002	view	48608
Equilibrium crystal structure and energy for Co in AFLOW crystal prototype A_tI2_139_a v002	view	57722
Equilibrium crystal structure and energy for Co in AFLOW crystal prototype A_tP28_136_f2ij v002	view	66897
Equilibrium crystal structure and energy for Cr in AFLOW crystal prototype A_tP28_136_f2ij v002	view	338949
Equilibrium crystal structure and energy for Fe in AFLOW crystal prototype A_tP28_136_f2ij v002	view	74674
Equilibrium crystal structure and energy for CoFe in AFLOW crystal prototype AB15_cP16_221_a_bcdg v002	view	96001
Equilibrium crystal structure and energy for CrFe in AFLOW crystal prototype AB2_cF24_227_a_d v002	view	350507
Equilibrium crystal structure and energy for CrNi in AFLOW crystal prototype AB2_cF24_227_a_d v002	view	304936
Equilibrium crystal structure and energy for FeNi in AFLOW crystal prototype AB2_cF24_227_a_d v002	view	244641
Equilibrium crystal structure and energy for CrFe in AFLOW crystal prototype AB3_cF16_225_a_bc v002	view	126922
Equilibrium crystal structure and energy for CrNi in AFLOW crystal prototype AB3_cF16_225_a_bc v002	view	80993
Equilibrium crystal structure and energy for FeNi in AFLOW crystal prototype AB3_cF16_225_a_bc v002	view	126554
Equilibrium crystal structure and energy for CrFe in AFLOW crystal prototype AB3_cP4_221_a_c v002	view	91731
Equilibrium crystal structure and energy for FeNi in AFLOW crystal prototype AB3_cP4_221_a_c v002	view	54076
Equilibrium crystal structure and energy for FeNi in AFLOW crystal prototype AB3_tI8_139_a_bd v002	view	47089
Equilibrium crystal structure and energy for CoFe in AFLOW crystal prototype AB7_cI16_229_a_bc v002	view	80568
Equilibrium crystal structure and energy for CoCr in AFLOW crystal prototype AB_cP2_221_a_b v002	view	66958
Equilibrium crystal structure and energy for CoFe in AFLOW crystal prototype AB_cP2_221_a_b v002	view	96075
Equilibrium crystal structure and energy for CoNi in AFLOW crystal prototype AB_cP2_221_a_b v002	view	96958
Equilibrium crystal structure and energy for FeNi in AFLOW crystal prototype AB_tP2_123_a_d v002	view	48365

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	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	12196471
Relaxed energy as a function of tilt angle for a 112 symmetric tilt grain boundary in bcc Fe v000	view	114732758
Relaxed energy as a function of tilt angle for a 111 symmetric tilt grain boundary in fcc Fe v000	view	11074951
Relaxed energy as a function of tilt angle for a 112 symmetric tilt grain boundary in fcc Fe v000	view	66521053

GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle__TD_410381120771_003

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

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

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

Test	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Relaxed energy as a function of tilt angle for a 100 symmetric tilt grain boundary in fcc Cu v001	view	7779801
Relaxed energy as a function of tilt angle for a 100 symmetric tilt grain boundary in fcc Fe v001	view	13108451
Relaxed energy as a function of tilt angle for a 100 symmetric tilt grain boundary in fcc Ni v001	view	10758153
Relaxed energy as a function of tilt angle for a 110 symmetric tilt grain boundary in fcc Cu v001	view	37055114
Relaxed energy as a function of tilt angle for a 110 symmetric tilt grain boundary in fcc Ni v001	view	23756618
Relaxed energy as a function of tilt angle for a 111 symmetric tilt grain boundary in fcc Cu v001	view	22011241
Relaxed energy as a function of tilt angle for a 111 symmetric tilt grain boundary in fcc Ni v001	view	20315514
Relaxed energy as a function of tilt angle for a 112 symmetric tilt grain boundary in fcc Cu v001	view	79786568
Relaxed energy as a function of tilt angle for a 112 symmetric tilt grain boundary in fcc Ni v001	view	75611694

LatticeConstantCubicEnergy__TD_475411767977_007

Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007

Creators: Daniel S. Karls and Junhao Li
Contributor: karls
Publication Year: 2019
DOI: https://doi.org/10.25950/2765e3bf

Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.

Test	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Equilibrium zero-temperature lattice constant for bcc Co v007	view	12084
Equilibrium zero-temperature lattice constant for bcc Cr v007	view	10101
Equilibrium zero-temperature lattice constant for bcc Cu v007	view	12452
Equilibrium zero-temperature lattice constant for bcc Fe v007	view	13604
Equilibrium zero-temperature lattice constant for bcc Ni v007	view	9094
Equilibrium zero-temperature lattice constant for diamond Co v007	view	13159
Equilibrium zero-temperature lattice constant for diamond Cr v007	view	12940
Equilibrium zero-temperature lattice constant for diamond Cu v007	view	12449
Equilibrium zero-temperature lattice constant for diamond Fe v007	view	12214
Equilibrium zero-temperature lattice constant for diamond Ni v007	view	9169
Equilibrium zero-temperature lattice constant for fcc Co v007	view	9877
Equilibrium zero-temperature lattice constant for fcc Cr v007	view	12671
Equilibrium zero-temperature lattice constant for fcc Cu v007	view	12631
Equilibrium zero-temperature lattice constant for fcc Fe v007	view	12433
Equilibrium zero-temperature lattice constant for fcc Ni v007	view	10958
Equilibrium zero-temperature lattice constant for sc Co v007	view	12244
Equilibrium zero-temperature lattice constant for sc Cr v007	view	12701
Equilibrium zero-temperature lattice constant for sc Cu v007	view	11637
Equilibrium zero-temperature lattice constant for sc Fe v007	view	12423
Equilibrium zero-temperature lattice constant for sc Ni v007	view	12433

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	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Equilibrium lattice constants for hcp Co v005	view	140945
Equilibrium lattice constants for hcp Cr v005	view	181999
Equilibrium lattice constants for hcp Cu v005	view	165014
Equilibrium lattice constants for hcp Fe v005	view	171946
Equilibrium lattice constants for hcp Ni v005	view	256282

LinearThermalExpansionCoeffCubic__TD_522633393614_001

Linear thermal expansion coefficient of cubic crystal structures v001

Creators: Mingjian Wen
Contributor: mjwen
Publication Year: 2019
DOI: https://doi.org/10.25950/fc69d82d

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

Test	Test Results	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Linear thermal expansion coefficient of fcc Cu at 293.15 K under a pressure of 0 MPa v001		view	8071925

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	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Linear thermal expansion coefficient of bcc Cr at 293.15 K under a pressure of 0 MPa v002	view	501650
Linear thermal expansion coefficient of bcc Fe at 293.15 K under a pressure of 0 MPa v002	view	588301
Linear thermal expansion coefficient of fcc Ni at 293.15 K under a pressure of 0 MPa v002	view	701717

PhononDispersionCurve__TD_530195868545_004

Phonon dispersion relations for an fcc lattice v004

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

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

Test	Test Results	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Phonon dispersion relations for fcc Cu v004		view	99282
Phonon dispersion relations for fcc Ni v004		view	106148

StackingFaultFccCrystal__TD_228501831190_002

Stacking and twinning fault energies of an fcc lattice at zero temperature and pressure v002

Creators:
Contributor: SubrahmanyamPattamatta
Publication Year: 2019
DOI: https://doi.org/10.25950/b4cfaf9a

Intrinsic and extrinsic stacking fault energies, unstable stacking fault energy, unstable twinning energy, stacking fault energy as a function of fractional displacement, and gamma surface for a monoatomic FCC lattice at zero temperature and pressure.

Test	Test Results	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Stacking and twinning fault energies for fcc Cu v002		view	12515201
Stacking and twinning fault energies for fcc Ni v002		view	19596276

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	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Broken-bond fit of high-symmetry surface energies in bcc Cr v004	view	160200
Broken-bond fit of high-symmetry surface energies in bcc Fe v004	view	171399
Broken-bond fit of high-symmetry surface energies in fcc Cu v004	view	109128
Broken-bond fit of high-symmetry surface energies in fcc Ni v004	view	100912

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	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Monovacancy formation energy and relaxation volume for bcc Cr	view	454533
Monovacancy formation energy and relaxation volume for bcc Fe	view	1511723
Monovacancy formation energy and relaxation volume for fcc Cu	view	404250
Monovacancy formation energy and relaxation volume for fcc Ni	view	341452
Monovacancy formation energy and relaxation volume for hcp Co	view	435833

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	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Vacancy formation and migration energy for bcc Cr	view	3322420
Vacancy formation and migration energy for bcc Fe	view	4699270
Vacancy formation and migration energy for fcc Cu	view	1548165
Vacancy formation and migration energy for fcc Ni	view	2059533
Vacancy formation and migration energy for hcp Co	view	4681012

Errors

ElasticConstantsCubic__TD_011862047401_006

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

ElasticConstantsHexagonal__TD_612503193866_004

Test	Error Categories	Link to Error page
Elastic constants for hcp Co at zero temperature v004	other	view
Elastic constants for hcp Cr at zero temperature v004	other	view
Elastic constants for hcp Cu at zero temperature v004	other	view
Elastic constants for hcp Fe at zero temperature v004	other	view
Elastic constants for hcp Ni at zero temperature v004	other	view

EquilibriumCrystalStructure__TD_457028483760_000

Test	Error Categories	Link to Error page
Equilibrium crystal structure and energy for CoFe in AFLOW crystal prototype A3B5_cI16_229_b_ac v000	other	view
Equilibrium crystal structure and energy for FeNi in AFLOW crystal prototype AB2_cF24_227_a_d v000	other	view

EquilibriumCrystalStructure__TD_457028483760_002

Test	Error Categories	Link to Error page
Equilibrium crystal structure and energy for Co in AFLOW crystal prototype A_oC4_63_c v002	other	view
Equilibrium crystal structure and energy for Fe in AFLOW crystal prototype A_tP1_123_a v002	other	view
Equilibrium crystal structure and energy for CoFe in AFLOW crystal prototype AB3_tP4_123_a_ce v002	other	view

GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle__TD_410381120771_003

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

PhononDispersionCurve__TD_530195868545_004

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

SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004

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

No Driver

Verification Check	Error Categories	Link to Error page
MemoryLeak__VC_561022993723_004	other	view

Files

CMakeLists.txt
FeNiCrCoCu-heafixed.setfl
LICENSE
kimprovenance.edn
kimspec.edn

Download

EAM_Dynamo_FarkasCaro_2018_FeNiCrCoCu__MO_803527979660_000.txz	Tar+XZ	Linux and OS X archive
EAM_Dynamo_FarkasCaro_2018_FeNiCrCoCu__MO_803527979660_000.zip	Zip	Windows archive

Download Dependency

This Model requires a Model Driver. Archives for the Model Driver EAM_Dynamo__MD_120291908751_005 appear below.

EAM_Dynamo__MD_120291908751_005.txz	Tar+XZ	Linux and OS X archive
EAM_Dynamo__MD_120291908751_005.zip	Zip	Windows archive

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EAM_Dynamo_FarkasCaro_2018_FeNiCrCoCu__MO_803527979660_000

Verification Check Dashboard

Visualizers (in-page)

BCC Lattice Constant

Cohesive Energy Graph

Diamond Lattice Constant

Dislocation Core Energies

FCC Elastic Constants

FCC Lattice Constant

FCC Stacking Fault Energies

FCC Surface Energies

SC Lattice Constant

Cubic Crystal Basic Properties Table

Tests

Errors

Files

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Wiki