EAM potential (LAMMPS cubic hermite tabulation) for the Fe-Ni-Cr system developed by Bonny, Castin and Terentyev (2013) v000

Giovanni Bonny; N. Castin; D. Terentyev

doi:10.25950/3e7879ea

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EAM_Dynamo_BonnyCastinTerentyev_2013_FeNiCr__MO_763197941039_000

Interatomic potential for Chromium (Cr), Iron (Fe), Nickel (Ni).
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Title A single sentence description.	EAM potential (LAMMPS cubic hermite tabulation) for the Fe-Ni-Cr system developed by Bonny, Castin and Terentyev (2013) 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.	EAM potential for the ternary Fe-Ni-Cr system developed by Bonny, Castin and Terentyev (2013) to model the production and evolution of radiation defects. Special attention has been drawn to the Fe10Ni20Cr alloy, whose properties were ensured to be close to those of 316L austenitic stainless steels. The potential is extensively benchmarked against density functional theory calculations and the potential developed in earlier work by Bonny et al.. As a first validation, the potential is used in AKMC simulations to simulate thermal annealing experiments in order to determine the self-diffusion coefficients of the components in FeNiCr alloys around the Fe10Ni20Cr composition. The results from these simulations are consistent with experiments, i.e., D_Cr > D_Ni > D_Fe.
Species The supported atomic species.	Cr, Fe, Ni
Disclaimer A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.	None
Content Origin	NIST IPRP (https://www.ctcms.nist.gov/potentials/Fe.html#Fe-Ni-Cr)

Contributor	Ellad B. Tadmor
Maintainer	Ellad B. Tadmor
Developer	Giovanni Bonny N. Castin D. Terentyev
Published on KIM	2018
How to Cite	This Model originally published in [1] is archived in OpenKIM [2-5]. [1] Bonny G, Castin N, Terentyev D. Interatomic potential for studying ageing under irradiation in stainless steels: the FeNiCr model alloy. Modelling and Simulation in Materials Science and Engineering. 2013;21(8):085004. doi:10.1088/0965-0393/21/8/085004 — (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] Bonny G, Castin N, Terentyev D. EAM potential (LAMMPS cubic hermite tabulation) for the Fe-Ni-Cr system developed by Bonny, Castin and Terentyev (2013) v000. OpenKIM; 2018. doi:10.25950/3e7879ea [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. 205 Citations (175 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 . E. Levo, F. Granberg, D. Utt, K. Albe, K. Nordlund, and F. Djurabekova, “Radiation stability of nanocrystalline single-phase multicomponent alloys,” Journal of Materials Research. 2019. link Times cited: 9 Abstract: In search of materials with better properties, polycrystalli… read more Abstract: In search of materials with better properties, polycrystalline materials are often found to be superior to their respective single crystalline counterparts. Reduction of grain size in polycrystalline materials can drastically alter the properties of materials. When the grain sizes reach the nanometer scale, the improved mechanical response of the materials make them attractive in many applications. Multicomponent solid-solution alloys have shown to have a higher radiation tolerance compared with pure materials. Combining these advantages, we investigate the radiation tolerance of nanocrystalline multicomponent alloys. We find that these alloys withstand a much higher irradiation dose, compared with nanocrystalline Ni, before the nanocrystallinity is lost. Some of the investigated alloys managed to keep their nanocrystallinity for twice the irradiation dose as pure Ni. read less Y. Zhang and S. Jiang, “Atomistic Investigation on Diffusion Welding between Stainless Steel and Pure Ni Based on Molecular Dynamics Simulation,” Materials. 2018. link Times cited: 10 Abstract: Based on molecular dynamics (MD) simulation, the behaviors a… read more Abstract: Based on molecular dynamics (MD) simulation, the behaviors and mechanisms of diffusion welding between 304 stainless steel (304 SS) and pure Ni were investigated in the present study. The results show that surface roughness has a significant influence on the diffusion behaviors of atoms during diffusion welding between two different materials, and it is suggested that the rough surface should be set on the pure Ni rather than the 304 SS during the diffusion welding between them. Temperature plays an important role in the interface diffusion. With the increase of temperature, the number of atoms diffusing into the opposite side increases and the diffusion distances increase as well. As a consequence, the diffusion welding should be performed at a suitably elevated temperature. The influence of vertical pressure on the diffusion bonding between the two materials includes two aspects. One is to increase the contact area via deforming the asperities or grooves at the interface, which provides more opportunities for the diffusion between the two materials. The other is to reduce the mobility of atoms within a lattice. As a consequence, the pressure effect is smaller than temperature effect during diffusion welding between 304 SS and pure Ni. read less F. Yu, J. Li, and X. Luo, “Molecular dynamics study on defect evolution during the plastic deformation of nickel-based superalloy GH4169 single crystal under different rolling temperatures,” RSC Advances. 2023. link Times cited: 0 Abstract: Nickel-based superalloy GH4169 is widely used as an importan… read more Abstract: Nickel-based superalloy GH4169 is widely used as an important material in the aviation field. The rolling forming process can improve its surface quality and performance. Therefore, conducting an extensive investigation into the microscopic plastic deformation defect evolution process of nickel-based single crystal alloys during the rolling process is crucial. This study can offer valuable insights for optimizing rolling parameters. In this paper, a nickel-based superalloy GH4169 single crystal alloy was rolled at different temperatures from the atomic scale using the molecular dynamics (MD) method. The crystal plastic deformation law, dislocation evolution and defect atomic phase transition under different temperature rolling were studied. The results show that the dislocation density of nickel-based single crystal alloys increases as the temperature increases. When the temperature continues to increase, it is accompanied by an increase in vacancy clusters. When the rolling temperature is below 500 K, the atomic phase transition of the subsurface defects of the workpiece is mainly a Close-Packed Hexagonal (HCP) structure; when the temperature continues to increase, the amorphous structure begins to increase, and when the temperature reaches 900 K, the amorphous structure increases significantly. This calculation result is expected to provide a theoretical reference for the optimization of rolling parameters in actual production. read less H. Arkoub and M. Jin, “Impact of chemical short-range order on radiation damage in Fe-Ni-Cr alloys,” Scripta Materialia. 2023. link Times cited: 2 B. Waters, D. S. Karls, I. Nikiforov, R. Elliott, E. Tadmor, and B. Runnels, “Automated determination of grain boundary energy and potential-dependence using the OpenKIM framework,” Computational Materials Science. 2022. link Times cited: 5 M. A. Hendy and M. Ponga, “A multiscale and multiphysics framework to simulate radiation damage in nano-crystalline materials,” Journal of Nuclear Materials. 2022. link Times cited: 0 S. Min et al., “High-temperature oxidation performance of Ni-based GH3536 superalloy fabricated by laser powder bed fusion,” npj Materials Degradation. 2022. link Times cited: 3 C. He, G. Pan, L. Xie, and Q. Peng, “Enhancement of Diffusion Assisted Bonding of the Bimetal Composite of Austenitic/Ferric Steels via Intrinsic Interlayers,” Materials. 2021. link Times cited: 1 Abstract: We investigate the effect of the intrinsic interlayers on th… read more Abstract: We investigate the effect of the intrinsic interlayers on the diffusion assisted bonding properties of the austenitic steel (stainless steel 316L) and ferric steels (Low-carbon steel Q345R) in a hot rolling process by molecular dynamics simulations and experiment. The introduction of an intrinsic interlayer (Cr or Ni) widens the diffusion region, leading to enhancement of bonding. The thickness of the diffusion region enlarges with an increase of temperature, with an enhancement factor of 195% and 108%, for Cr and Ni interlayer, respectively, at the temperature of 1800 K. Further diffusion analysis reveals the unsymmetrical diffusion near the interface. Our experimental investigation evidenced our computation discovery. read less J. Gao, F. Chen, X. Tang, G. Ge, J. Lin, and S. Shen, “Effects of grain boundary structures on primary radiation damage and radiation-induced segregation in austenitic stainless steel,” Journal of Applied Physics. 2020. link Times cited: 4 Abstract: Grain boundary (GB) engineering is crucial in the austenitic… read more Abstract: Grain boundary (GB) engineering is crucial in the austenitic stainless steel (ASS) design for nuclear energy applications. In this work, the influence of different GB structures on radiation defect recombination and radiation-induced segregation (RIS) at different temperatures were investigated using molecular dynamics simulation. Four typical GBs in ASSs were selected as model structures. Results showed that GBs remained stable at various temperatures and they all exhibited better self-healing performance than single crystals in terms of radiation defects. However, except Σ3(112) GB, other three GBs cannot inhibit the radiation induced segregation, while promoting the radiation defect recombination. Calculation results showed that the higher Σ value of GBs can lead to a greater lattice mismatch near GBs, which not only results in stronger sink strength for radiation induced defects, but also provides more sites for solute atoms and causes greater segregations eventually. Owing to the intrinsic low Σ and large inclination angle characteristic, Σ3(112) GB achieves an excellent balance between the defect-absorption and RIS. This phenomenon provides a feasible route for the future GB design in ultra-high radiation tolerant materials. read less S. Huang, H. Wen, Q. Guo, B. Wang, and K. Lai, “Effects of applied mechanical strain on vacancy clustering in FCC Ni,” Journal of Nuclear Materials. 2020. link Times cited: 2 G. Arora and D. Aidhy, “Machine Learning Enabled Prediction of Stacking Fault Energies in Concentrated Alloys,” Metals. 2020. link Times cited: 18 Abstract: Recent works have revealed a unique combination of high stre… read more Abstract: Recent works have revealed a unique combination of high strength and high ductility in certain compositions of high-entropy alloys (HEAs), which is attributed to the low stacking fault energy (SFE). While atomistic calculations have been successful in predicting the SFE of pure metals, large variations up to 200 mJ/m2 have been observed in HEAs. One of the leading causes of such variations is the limited number of atoms that can be modeled in atomistic calculations; as a result, due to random distribution of elements in HEAs, various nearest neighbor environments may not be adequately captured in small supercells resulting in different SFE values. Such variation further increases with the increase in the number of elements in a given composition. In this work, we use machine learning to overcome the limitation of smaller system sizes and provide a methodology to significantly reduce the variation and uncertainty in predicting SFEs. We show that the SFE can be accurately predicted across the composition ranges in binary alloys. This capability then enables us to predict the SFE of multi-elemental alloys by training the model using only binary alloys. Consequently, SFEs of complex alloys can be predicted using a binary alloys database, and the need to perform calculations for every new composition can be circumvented. read less P. Wang, Z. Song, Q. Li, and H. Wang, “Atomistic simulation for the interaction between dislocation and solute atoms, clusters, and associated physical insights,” Journal of Applied Physics. 2020. link Times cited: 1 Abstract: Solid-solution hardening (SSH), originated mainly from the p… read more Abstract: Solid-solution hardening (SSH), originated mainly from the point obstacles with prescribed resistance (short-range) or spherical inclusions with purely dilatational eigenstrain (long-range), is critical to materials science and technological applications. Dislocation gliding in solid-solution hardening alloys generally undergoes both short-range and long-range interactions. However, the respective contribution of each aspect remains unclear. Here, we successfully decouple the short-range lattice distortion and long-range size misfit of the solid-solution hardening effect by introducing two scaling factors (s1 and s3) and analyzing the contributions of each aspect on the solute/dislocation interaction, respectively. For scaling factor s1, the interaction energy is localized, resembling the short-range interactions without volume change. The scaling factor s3 is equivalent to a dilatation/constriction center with volume change. The interaction energy is a long-range parameter and well predicted from the pure continuum elasticity perspective. Large-scale molecular dynamics (MD) simulations reveal the unique impacts of two strengthening mechanisms on dislocations with different scaling factors. It is found that the energy landscape and size misfit effect of the solute atoms play important roles in the SSH effect. With deeply understanding the SSH effects and the rapidly increasing computational power, it may pave a practical way to apply MD simulations on complex strengthening mechanism studies. read less S. Zhao, “On the role of heterogeneity in concentrated solid-solution alloys in enhancing their irradiation resistance,” Journal of Materials Research. 2019. link Times cited: 14 Abstract: Concentrated solid-solution alloys (CSAs) demonstrate excell… read more Abstract: Concentrated solid-solution alloys (CSAs) demonstrate excellent mechanical properties and promising irradiation resistance depending on their compositions. Existing experimental and simulation results indicate that their heterogeneous structures induced by the random arrangement of different elements are one of the most important reasons responsible for their outstanding properties. Nevertheless, the details of this heterogeneity remain unclear. Specifically, which properties induced by heterogeneity are most relevant to their irradiation response? In this work, we scrutinize the role of heterogeneity in CSAs played in damage evolution in different aspects through atomistic simulations, including lattice misfit, thermodynamic mixing, point defect energetics, point defect diffusion, and dislocation properties. Our results reveal that structural parameters, such as lattice misfit and enthalpy of mixing, are generally not suitable to assess their irradiation response under cascade conditions. Instead, atomic-level defect properties are the keys to understand defect evolution in CSAs. Therefore, tuning chemical disorder to tailor defect properties is a possible way to further improve the irradiation performance of CSAs. read less E. Zarkadoula, G. Samolyuk, and W. J. Weber, “Effects of electron–phonon coupling on damage accumulation in molecular dynamics simulations of irradiated nickel,” Materials Research Letters. 2019. link Times cited: 12 Abstract: ABSTRACT The role of the electronic system in high energy di… read more Abstract: ABSTRACT The role of the electronic system in high energy displacement cascades is explored. The energy exchange between the electronic and the atomic subsystem is described by the electron–phonon coupling. The electronic effects on the damage accumulation due to 100 keV Ni ion cascades in nickel, a prototype system to a large group of nickel-based high entropy alloys, are investigated for overlapping cascades. It is shown that the energy exchange between the two subsystems affects microstructure evolution, resulting in the formation of smaller clusters and more isolated defects. This effect is more significant for the vacancy cluster formation and size distribution. IMPACT STATEMENT The effect of electron–phonon coupling on the damage accumulation due to ion irradiation is investigated for the first time, with results showing significant effects on the vacancy cluster formation. GRAPHICAL ABSTRACT read less A. Hasanzadeh, A. Hamedani, G. Alahyarizadeh, A. Minuchehr, and M. Aghaei, “The role of chromium and nickel on the thermal and mechanical properties of FeNiCr austenitic stainless steels under high pressure and temperature: a molecular dynamics study,” Molecular Simulation. 2019. link Times cited: 8 Abstract: ABSTRACT The effect of Cr and Ni content on thermo-mechanica… read more Abstract: ABSTRACT The effect of Cr and Ni content on thermo-mechanical properties of FeNiCr austenitic stainless steel under ambient and high pressure and temperature were investigated by MD simulations. The FCC structure was selected as optimum structure for FeNiCr system based on obtained MD results from Bonny EAM potential and valid experimental results. The structural and mechanical properties of pure Fe, Ni, and Cr were also estimated based on this potential, indicating good agreement with experimental results. These properties were computed for four experimental case studies which showed less than 10% error. Moreover, the elastic constants of the Fe–(8–18)Ni–(18–25)Cr systems were estimated. Results showed that bulk modulus increases by increasing the Ni and Cr contents, which can be connected to the changes in bonding electrons. The thermal properties of FeNiCr were calculated in ambient and high pressure. Although thermo-mechanical properties confirm good agreement with experimental results at the ambient condition, however, they indicate that FeNiCr Bonny potential is not applicable at high pressure. In order to tackle this issue, a hybrid potential was used at high Pressure/Temperature. The results illustrate enhanced mechanical properties, increase of melting point and reduction of LTE in high pressure and deteriorated mechanical properties at high temperature. read less S. Zhao, Y. Osetsky, G. Stocks, and Y. Zhang, “Local-environment dependence of stacking fault energies in concentrated solid-solution alloys,” npj Computational Materials. 2019. link Times cited: 79 M. W. Ullah and M. Ponga, “A new approach for electronic heat conduction in molecular dynamics simulations,” Modelling and Simulation in Materials Science and Engineering. 2018. link Times cited: 10 Abstract: We present a new approach for the two-temperature molecular … read more Abstract: We present a new approach for the two-temperature molecular dynamics (MD) model for coupled simulations of electronic and phonon heat conduction in nanoscale systems. The proposed method uses a master equation to perform heat conduction of the electronic temperature eschewing the need to use a basis set to evaluate operators. This characteristic allows us to seamlessly couple the electronic heat conduction model with MD codes without the need to introduce an auxiliary mesh. We implemented the methodology in the large-scale atomic/molecular massively parallel simulator code, and through multiple examples, we validated the methodology. We then study the effect of electron–phonon interaction in high energy irradiation simulations and the effect of laser pulse on metallic materials. We show that the model provides an atomic level description in complex geometries of energy transfer between electrons and phonons. Thus, the proposed approach provides an alternative way to the two-temperature MD models. The parallel performance and some aspects of the implementation are presented. read less H. Huang et al., “Self-healing mechanism of irradiation defects in nickel–graphene nanocomposite: An energetic and kinetic perspective,” Journal of Alloys and Compounds. 2018. link Times cited: 23 G. Arora, K. Rawat, and D. Aidhy, “Effect of atomic order/disorder on Cr segregation in Ni-Fe alloys,” Journal of Applied Physics. 2018. link Times cited: 4 Abstract: Recent irradiation experiments on concentrated random solid … read more Abstract: Recent irradiation experiments on concentrated random solid solution alloys (CSAs) show that some CSAs can undergo disorder-to-order transition, i.e., the atoms that are initially randomly distributed on a face centered cubic crystal lattice undergo ordering (e.g., L10 or L12) due to irradiation. In this work, we elucidate that the atomic structure could affect the segregation properties of grain boundaries. While working on Ni and Ni-Fe alloys, from static atomistic simulations on 138 grain boundaries, we show that despite identical alloy composition, Cr segregation is higher in the disordered structures compared to ordered structures in both Ni0.50Fe0.50 and Ni0.75Fe0.25 systems. We also show that grain boundary (GB) energy could act as a descriptor for impurity segregation. We illustrate that there is a direct correlation between Cr segregation and grain boundary energy, i.e., segregation increases with the increase in the GB energy. Such correlation is observed in pure Ni and in the Ni-Fe alloys studied in this work.Recent irradiation experiments on concentrated random solid solution alloys (CSAs) show that some CSAs can undergo disorder-to-order transition, i.e., the atoms that are initially randomly distributed on a face centered cubic crystal lattice undergo ordering (e.g., L10 or L12) due to irradiation. In this work, we elucidate that the atomic structure could affect the segregation properties of grain boundaries. While working on Ni and Ni-Fe alloys, from static atomistic simulations on 138 grain boundaries, we show that despite identical alloy composition, Cr segregation is higher in the disordered structures compared to ordered structures in both Ni0.50Fe0.50 and Ni0.75Fe0.25 systems. We also show that grain boundary (GB) energy could act as a descriptor for impurity segregation. We illustrate that there is a direct correlation between Cr segregation and grain boundary energy, i.e., segregation increases with the increase in the GB energy. Such correlation is observed in pure Ni and in the Ni-Fe alloys studi... read less G. Bonny et al., “Classical interatomic potential for quaternary Ni–Fe–Cr–Pd solid solution alloys,” Modelling and Simulation in Materials Science and Engineering. 2018. link Times cited: 9 Abstract: In this paper, we present a new quaternary interatomic poten… read more Abstract: In this paper, we present a new quaternary interatomic potential for the NiFeCrPd system, which is an extension on the previous NiFeCr potential. Density functional theory is used to calculate the quantities to be fitted, with particular focus on the energetics of point defects with solutes, for the potential to be used towards understanding radiation damage properties. The potential thus will enable the modeling of multi-elemental solid solution alloys consisting of up to four elements. To test the potential, we have performed atomistic kinetic Monte Carlo simulations to investigate the effect of configurational entropy on the self-diffusion coefficients. The self-diffusion coefficients are found to increase with chemical complexity, contrary to the common postulation of sluggish diffusion in high entropy alloys (HEAs). In addition, we have performed molecular dynamics simulations to elucidate the effect of Pd on vacancy diffusion and clustering in pure Ni and binary alloys. In agreement with recent irradiation experiments, our simulations show that while large vacancy clusters, such as stacking fault tetrahedra, are formed in pure Ni, Ni–Fe and Ni–Cr systems, negligible vacancy clustering is observed in Ni–Pd systems, indicating a possible effect of Pd in reducing cluster sizes. We suggest that this potential will be useful for studying the defect evolution in multi-component HEAs. read less E. Zarkadoula, G. Samolyuk, and W. J. Weber, “Effects of electronic excitation in 150 keV Ni ion irradiation of metallic systems,” AIP Advances. 2018. link Times cited: 20 Abstract: We use the two-temperature model in molecular dynamic simula… read more Abstract: We use the two-temperature model in molecular dynamic simulations of 150 keV Ni ion cascades in nickel and nickel-based alloys to investigate the effect of the energy exchange between the atomic and the electronic systems during the primary stages of radiation damage. We find that the electron-phonon interactions result in a smaller amount of defects and affect the cluster formation, resulting in smaller clusters. These results indicate that ignoring the local heating due to the electrons results in the overestimation of the amount of damage and the size of the defect clusters. A comparison of the average defect production to the Norgett-Robinson-Torrens (NRT) prediction over a range of energies is provided. read less Y. Zhang, S. Zhao, W. J. Weber, K. Nordlund, F. Granberg, and F. Djurabekova, “Atomic-level heterogeneity and defect dynamics in concentrated solid-solution alloys,” Current Opinion in Solid State & Materials Science. 2017. link Times cited: 142 S. Zhao, Y. Osetsky, and Y. Zhang, “Atomic-scale dynamics of edge dislocations in Ni and concentrated solid solution NiFe alloys,” Journal of Alloys and Compounds. 2017. link Times cited: 51 S. Zhao, Y. Osetsky, and Y. Zhang, “Preferential diffusion in concentrated solid solution alloys: NiFe, NiCo and NiCoCr ☆,” Acta Materialia. 2017. link Times cited: 120 E. Zarkadoula, G. Samolyuk, and W. J. Weber, “Two-temperature model in molecular dynamics simulations of cascades in Ni-based alloys,” Journal of Alloys and Compounds. 2017. link Times cited: 31 S. Zhao, G. Velişa, H. Xue, H. Bei, W. J. Weber, and Y. Zhang, “Suppression of vacancy cluster growth in concentrated solid solution alloys,” Acta Materialia. 2017. link Times cited: 41 L. Béland, Y. Osetsky, and R. Stoller, “The effect of alloying nickel with iron on the supersonic ballistic stage of high energy displacement cascades,” Acta Materialia. 2016. link Times cited: 28 S. Zhao, G. M. Stocks, and Y. Zhang, “Defect energetics of concentrated solid-solution alloys from ab initio calculations: Ni0.5Co0.5, Ni0.5Fe0.5, Ni0.8Fe0.2 and Ni0.8Cr0.2.,” Physical chemistry chemical physics : PCCP. 2016. link Times cited: 81 Abstract: It has been shown that concentrated solid solution alloys po… read more Abstract: It has been shown that concentrated solid solution alloys possess unusual electronic, magnetic, transport, mechanical and radiation-resistant properties that are directly related to underlying chemical complexity. Because every atom experiences a different local atomic environment, the formation and migration energies of vacancies and interstitials in these alloys exhibit a distribution, rather than a single value as in a pure metal or dilute alloy. Using ab initio calculations based on density functional theory and special quasirandom structures, we have characterized the distribution of defect formation energy and migration barrier in four Ni-based solid-solution alloys: Ni0.5Co0.5, Ni0.5Fe0.5, Ni0.8Fe0.2, and Ni0.8Cr0.2. As defect formation energies in finite-size models depend sensitively on the elemental chemical potential, we have developed a computationally efficient method for determining it which takes into account the global composition and the local short-range order. In addition we have compared the results of our ab initio calculations to those obtained from available embedded atom method (EAM) potentials. Our results indicate that the defect formation and migration energies are closely related to the specific atoms in the structure, which further determines the elemental diffusion properties. Different EAM potentials yield different features of defect energetics in concentrated alloys, pointing to the need for additional potential development efforts in order to allow spatial and temporal scale-up of defect and simulations, beyond those accessible to ab initio methods. read less Y. Osetsky, L. Béland, and R. Stoller, “Specific features of defect and mass transport in concentrated fcc alloys,” Acta Materialia. 2016. link Times cited: 67 T. Smith et al., “Atomic-scale characterization and modeling of 60° dislocations in a high-entropy alloy,” Acta Materialia. 2016. link Times cited: 162 M. W. Ullah, D. Aidhy, Y. Zhang, and W. J. Weber, “Damage accumulation in ion-irradiated Ni-based concentrated solid-solution alloys,” Acta Materialia. 2016. link Times cited: 101 G. Samolyuk, L. Béland, G. M. Stocks, and R. Stoller, “Electron–phonon coupling in Ni-based binary alloys with application to displacement cascade modeling,” Journal of Physics: Condensed Matter. 2016. link Times cited: 36 Abstract: Energy transfer between lattice atoms and electrons is an im… read more Abstract: Energy transfer between lattice atoms and electrons is an important channel of energy dissipation during displacement cascade evolution in irradiated materials. On the assumption of small atomic displacements, the intensity of this transfer is controlled by the strength of electron–phonon (el–ph) coupling. The el–ph coupling in concentrated Ni-based alloys was calculated using electronic structure results obtained within the coherent potential approximation. It was found that Ni0.5Fe0.5, Ni0.5Co0.5 and Ni0.5Pd0.5 are ordered ferromagnetically, whereas Ni0.5Cr0.5 is nonmagnetic. Since the magnetism in these alloys has a Stoner-type origin, the magnetic ordering is accompanied by a decrease of electronic density of states at the Fermi level, which in turn reduces the el–ph coupling. Thus, the el–ph coupling values for all alloys are approximately 50% smaller in the magnetic state than for the same alloy in a nonmagnetic state. As the temperature increases, the calculated coupling initially increases. After passing the Curie temperature, the coupling decreases. The rate of decrease is controlled by the shape of the density of states above the Fermi level. Introducing a two-temperature model based on these parameters in 10 keV molecular dynamics cascade simulation increases defect production by 10–20% in the alloys under consideration. read less L. Béland, G. Samolyuk, and R. Stoller, “Differences in the accumulation of ion-beam damage in Ni and NiFe explained by atomistic simulations,” Journal of Alloys and Compounds. 2016. link Times cited: 30 D. Aidhy et al., “Formation and growth of stacking fault tetrahedra in Ni via vacancy aggregation mechanism,” Scripta Materialia. 2016. link Times cited: 41 C. Lu et al., “Direct Observation of Defect Range and Evolution in Ion-Irradiated Single Crystalline Ni and Ni Binary Alloys,” Scientific Reports. 2016. link Times cited: 142 R. Olsen et al., “Investigation of defect clusters in ion-irradiated Ni and NiCo using diffuse X-ray scattering and electron microscopy,” Journal of Nuclear Materials. 2016. link Times cited: 24 M. Caro, L. Béland, G. Samolyuk, R. Stoller, and A. Caro, “Lattice thermal conductivity of multi-component alloys,” Journal of Alloys and Compounds. 2015. link Times cited: 53 D. Aidhy et al., “Point defect evolution in Ni, NiFe and NiCr alloys from atomistic simulations and irradiation experiments,” Acta Materialia. 2015. link Times cited: 105 M. Bohra et al., “Surface Segregation in Chromium-Doped NiCr Alloy Nanoparticles and Its Effect on Their Magnetic Behavior,” Chemistry of Materials. 2015. link Times cited: 37 Abstract: Surface segregation designates the phenomenon of variation i… read more Abstract: Surface segregation designates the phenomenon of variation in chemical composition between the surface and the bulk of an alloy, which can have a beneficial or detrimental effect on its physical and chemical properties. This is even more pronounced in nanoalloys, i.e., alloy systems comprised of nanoparticles, with significant surface-to-volume ratios. In this case study we demonstrate the element-specific Cr segregation in Ni-rich NiCr alloy nanoparticles and nanogranular films grown by gas-phase synthesis methods. In situ annealing measurements (300–800 K), performed under vacuum using aberration-corrected environmental transmission electron microscopy (E-TEM), and vibrating sample magnetometry (VSM) revealed progressive Cr segregation with annealing temperature and subsequent complete transformation into core–satellite structures at 700 K. Simultaneously, atomistic computer simulations (molecular dynamics (MD) and Metropolis Monte Carlo (MMC)) elucidated the resultant structures, explaining the driving... read less A. Arjhangmehr, S. Feghhi, A. Esfandiyarpour, and F. Hatami, “An energetic and kinetic investigation of the role of different atomic grain boundaries in healing radiation damage in nickel,” Journal of Materials Science. 2015. link Times cited: 25 M. Schneider et al., “Effect of stacking fault energy on the thickness and density of annealing twins in recrystallized FCC medium and high-entropy alloys,” Scripta Materialia. 2024. link Times cited: 0 S. Hayakawa and H. Xu, “Development of an interatomic potential for L12 precipitates in Fe–Ni–Al alloys,” Computational Materials Science. 2024. link Times cited: 0 J. Fan and W. Zhang, “Atomic Scale Diffusion Study in Quaternary and Quinary Alloys of Co–Cr–Fe–Mn–Ni System,” Metals and Materials International. 2023. link Times cited: 0 D. Liang, R. Duan, J. Luo, L. Yang, K. Chu, and F. Ren, “Achieving low wear in a complex concentrated alloy CrFeNiNb with multi-phase hierarchical microstructure,” Composites Part B: Engineering. 2023. link Times cited: 0 T. Y. Liu and M. Demkowicz, “Effect of free surfaces on localized plastic deformation in single-crystal nickel containing helium bubbles and radiation-induced self-interstitial atom clusters,” Journal of Nuclear Materials. 2023. link Times cited: 0 S. Kazanç, “Basınç Altında Soğutulan Sıvı Pd Elementinin Mikro Yapısal Gelişiminin Moleküler Dinamik Benzetimi ile İncelenmesi,” Afyon Kocatepe University Journal of Sciences and Engineering. 2023. link Times cited: 0 Abstract: Bu çalışmada sıvı fazdan farklı basınç değerleri altında hız… read more Abstract: Bu çalışmada sıvı fazdan farklı basınç değerleri altında hızlı soğutulan hacimsel (bulk) yapıdaki Paladyum (Pd) sisteminde meydana gelen mikro yapısal gelişimler Moleküler Dinamik (MD) yöntemi ile incelendi. Atomlar arasındaki etkileşme kuvvetleri çok cisim etkileşmelerini içeren Embedded Atom Metodu (EAM) kullanılarak hesaplatıldı. Model sistem içerisinde mikroyapısal değişimlerin belirlenmesi için radyal dağılım fonksiyonu (RDF), voronoi çok yüzlü analizi (VP), katlı simetrilerin belirlenmesi, küresel periyodik düzen (SPO) ve genel komşu analizi (CNA) yöntemlerinden yararlanıldı. Sıvı Pd sistemine 0-40 GPa aralığında uygulanan basınç değerleri için 1x1014 K/s soğutma hızında camsı yapı, 1x1013 K/s soğutma hızında ise kristal yapı dönüşümleri gözlendi. Ayrıca bu dönüşümlerin gerçekleştiği camsı ve kristal geçiş sıcaklıkları hesaplandı. Soğutma işlemleri sonucu elde edilen camsı yapılarda ikosahedral benzeri kısa mesafe düzenli kümeli yapıların, baskın çok yüzlü yapılar oldukları tespit edildi. read less J. Li, X. Yang, P. Wang, and Q. Qian, “Interactions between displacement cascades and grain boundaries in NiFe single-phase concentrated solid solution alloys,” Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms. 2023. link Times cited: 0 Y. Wang et al., “Nonmonotonic effect of chemical heterogeneity on interfacial crack growth at high-angle grain boundaries in Fe-Ni-Cr alloys,” Physical Review Materials. 2023. link Times cited: 1 C. H. Pham, H. Lorenzana, J. Belof, and N. Goldman, “Hugoniot properties of porous stainless steel: Insights from molecular dynamics simulations,” Journal of Applied Physics. 2023. link Times cited: 0 Abstract: We present a systematic study of Hugoniot properties of poro… read more Abstract: We present a systematic study of Hugoniot properties of porous 316L stainless steel using both a simple interpolation scheme and direct shock simulations in order to probe pore collapse kinetics as well as final thermodynamic states. Both methods indicate that equilibrated Hugoniot properties depend on pore density only and not on the pore distribution or size. We then create a simple porous equation of state model that is shown to be accurate for a range of validation data. This allows us to extend our simulations to make direct comparison to experimental data that have generally significantly larger system sizes and durations. In addition, our direct shock simulations indicate that the relaxation time after hotspot formation is system size dependent and can reach nanosecond timescales for the largest pores investigated in our study, thereby possibly having a measurable effect on fast dynamic loading experiments read less 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 S. Kazanç and C. A. Canbay, “The Effect of Vacancy and Intersititial Defects on Mechanical Properties of Cu Nanowire: Study of Molecular Dynamics,” Fırat Üniversitesi Mühendislik Bilimleri Dergisi. 2023. link Times cited: 0 Abstract: Bu çalışmada farklı yüzdelerde boşluk ve arayer kusuru içere… read more Abstract: Bu çalışmada farklı yüzdelerde boşluk ve arayer kusuru içeren Cu nano tellerine uygulanan tek eksenli çekme zorlanması sonucu mekanik özelliklerde meydana gelen değişimler Moleküler Dinamik (MD) benzetim yöntemiyle incelendi. Cu atomlarına etki eden kuvvetlerin belirlenmesinde çok cisim etkileşmelerini içeren Gömülmüş Atom Metodu (GAM) potansiyel fonksiyonundan yararlanıldı. Noktasal kusurların yoğunluğuna bağlı olarak, Cu model nano teline uygulanan tek eksenli çekme zorlanması sonucu zor-zorlanma eğrileri, Young modülü, akma zorlanması değerleri belirlendi. Uygulanan deformasyon sonucu oluşan yapısal değişimler, dislokasyon oluşumları ve yayılımları sırasıyla genel komşu analiz yönetmi (CNA) ve dislokasyon analizi (DXA) ile incelendi. Çekme zorlanması sonucu oluşan hcp birim hücreli yığılım kusurları ve Shockley dislokasyonlarının model nano telin mekanik özellikleri üzerinde etkili olduğu belirlendi. read less C.-G. Liang, Y. Yin, W. Wang, and M. Yi, “A thermodynamically consistent non-isothermal phase-field model for selective laser sintering,” International Journal of Mechanical Sciences. 2023. link Times cited: 1 S. Kazanç and C. A. Canbay, “Investigation of structural phase transformation of Al metallic glass under uniaxial compression strain by molecular dynamics simulation,” Applied Physics A. 2023. link Times cited: 0 F. Yu and J. Li, “Molecular dynamics study of the effect of rolling process on subsurface strengthening of nickel-based superalloy GH4169 plastic deformation,” Materials Today Communications. 2023. link Times cited: 0 X. Yuan, H. Huang, Y. Zhong, B. Cai, Z. Liu, and Q. Peng, “The Primary Irradiation Damage of Hydrogen-Accumulated Nickel: An Atomistic Study,” Materials. 2023. link Times cited: 0 Abstract: Nickel-based alloys have demonstrated significant promise as… read more Abstract: Nickel-based alloys have demonstrated significant promise as structural materials for Gen-IV nuclear reactors. However, the understanding of the interaction mechanism between the defects resulting from displacement cascades and solute hydrogen during irradiation remains limited. This study aims to investigate the interaction between irradiation-induced point defects and solute hydrogen on nickel under diverse conditions using molecular dynamics simulations. In particular, the effects of solute hydrogen concentrations, cascade energies, and temperatures are explored. The results show a pronounced correlation between these defects and hydrogen atoms, which form clusters with varying hydrogen concentrations. With increasing the energy of a primary knock-on atom (PKA), the number of surviving self-interstitial atoms (SIAs) also increases. Notably, at low PKA energies, solute hydrogen atoms impede the clustering and formation of SIAs, while at high energies, they promote such clustering. The impact of low simulation temperatures on defects and hydrogen clustering is relatively minor. High temperature has a more obvious effect on the formation of clusters. This atomistic investigation offers valuable insights into the interaction between hydrogen and defects in irradiated environments, thereby informing material design considerations for next-generation nuclear reactors. read less M. Fullarton, G. Nandipati, D. Senor, A. Casella, and R. Devanathan, “Molecular Dynamics Study of Primary Damage in the Near-Surface Region in Nickel,” Journal of Nuclear Materials. 2023. link Times cited: 0 S. Sisodia, M. Rajkowski, G. Laplanche, and A. Chauhan, “Cyclic Deformation Behavior of an Equiatomic CrFeNi Multi-Principal Element Alloy,” SSRN Electronic Journal. 2023. link Times cited: 3 S. Kazanç and C. Canbay, “Investigation of microstructural development of liquid Nb in dependence of cooling rate: Molecular dynamics simulation study,” Vacuum. 2023. link Times cited: 1 S. Paul, D. Schwen, M. Short, and K. Momeni, “A Modified Embedded-Atom Method Potential for a Quaternary Fe-Cr-Si-Mo Solid Solution Alloy,” Materials. 2023. link Times cited: 0 Abstract: Ferritic-martensitic steels, such as T91, are candidate mate… read more Abstract: Ferritic-martensitic steels, such as T91, are candidate materials for high-temperature applications, including superheaters, heat exchangers, and advanced nuclear reactors. Considering these alloys’ wide applications, an atomistic understanding of the underlying mechanisms responsible for their excellent mechano-chemical properties is crucial. Here, we developed a modified embedded-atom method (MEAM) potential for the Fe-Cr-Si-Mo quaternary alloy system—i.e., four major elements of T91—using a multi-objective optimization approach to fit thermomechanical properties reported using density functional theory (DFT) calculations and experimental measurements. Elastic constants calculated using the proposed potential for binary interactions agreed well with ab initio calculations. Furthermore, the computed thermal expansion and self-diffusion coefficients employing this potential are in good agreement with other studies. This potential will offer insightful atomistic knowledge to design alloys for use in harsh environments. read less “Spall damage of solution-treated hot-rolled Inconel 718 superalloy under plate impact,” Journal of Alloys and Compounds. 2023. link Times cited: 1 C. Dai, Q. Wang, A. Prudil, W. Li, and L. Walters, “Radiation-induced segregation at grain boundaries of Alloy 800H: experimentally-informed atomistic simulations,” Journal of Nuclear Materials. 2023. link Times cited: 0 P. Simonnin, D. Schreiber, B. Uberuaga, and K. Rosso, “Atomic Diffusion, Segregation, and Grain Boundary Migration in Nickel-Based Alloys from Molecular Dynamics Simulations,” SSRN Electronic Journal. 2023. link Times cited: 4 M. He, Y. Yang, F. Gao, and Y. Fan, “Stress Sensitivity Origin of Extended Defects Production Under Coupled Irradiation and Mechanical Loading,” Acta Materialia. 2023. link Times cited: 1 F. Yu and J. Li, “Molecular dynamics study on the effects of nanorolling processes on the properties of nickel-based superalloy GH4169,” Materials Research Express. 2023. link Times cited: 1 Abstract: Rolling is a process that can improve the performance and ro… read more Abstract: Rolling is a process that can improve the performance and roughness of machined parts and has a special economic value; therefore, the optimization of rolling process parameters is crucial to workpiece performance. In this paper, three rolling methods are used in molecular dynamics (MD) rolling simulations to study their effects on the surface of nickel-based superalloy GH4169 at the nanoscale. The surface and subsurface of the workpiece after rolling with the three different rolling methods are studied separately; in particular, a comparative analysis of the dislocation generation and movement on the subsurface, crystal defect evolution, and surface roughness was performed. The results show that the increase in subsurface dislocation density by average rolling has a significant influence on the work hardening effect, and the average roughness of the rolled groove surface is the lowest. This is an important reference for the optimization of the parameters of actual rolling processes. read less B. Wang, Q. Wang, R. Luo, Q. Kan, and B. Gu, “Atomistic study on high temperature creep of nanocrystalline 316L austenitic stainless steels,” Acta Mechanica Sinica. 2023. link Times cited: 1 Z. Chen et al., “The interactions between dislocations and displacement cascades in FeCoCrNi concentrated solid-solution alloy and pure Ni,” Journal of Nuclear Materials. 2023. link Times cited: 0 X. Liang et al., “A novel nano-spaced coherent FCC1/FCC2 eutectic high entropy alloy,” Materials Letters. 2023. link Times cited: 0 K. Peng, H. Huang, H.-F. Xu, Y. Kong, L. Zhu, and Z. Liu, “A molecular dynamics study of laser melting of densely packed stainless steel powders,” International Journal of Mechanical Sciences. 2022. link Times cited: 1 Y. Xiong, J. Zhang, S. Ma, B. Xu, and S. Zhao, “Revealing the governing factors for long-term radiation damage evolution in multi-principal elemental alloys through atomistically-informed cluster dynamics,” Materials & Design. 2022. link Times cited: 1 L. Wei, F. Zhou, S. Wang, W. Hao, Y. Liu, and J. Zhu, “Molecular dynamics simulation-based representation of intergranular fracture processes in austenitic steel,” Journal of Materials Research. 2022. link Times cited: 1 Abstract: In this paper, the propagation behavior of grain boundary cr… read more Abstract: In this paper, the propagation behavior of grain boundary crack in austenitic steel at different temperatures is investigated by molecular dynamics simulation. The evolution of microstructure and dislocations during crack propagation is observed. As the temperature increases, the peak dislocation density of the system increases and the time of dislocation nucleation advances (the time at which the strain is 0% is defined as 0 ps). However, the dislocation variation at 873 K does not follow this pattern, which may be related to the diffuse distribution of disordered atoms. Additionally, the crack propagation can be divided into three stages: (I) passivation, (II) rapid extension and (III) fracture. The crack propagation rate is negatively correlated with the peak dislocation density in stage I. As the temperature increases, the crack propagation manner undergoes a transformation process of brittle, ductile–brittle mixture, and ductile. The fracture mode and crystal plastic deformation form are predicted using Rice criterion and Tadmor-Hai criterion, respectively. It is indicated that the theoretical predictions are consistent with the simulation results. Graphical abstract read less M. Y. Semenov, I. Korolev, and W. A. Pancho-Ramirez, “Interatomic Potential Development for the Fe–Ni System and Evaluation of the Elastic Properties of an Iron–Nickel Alloy,” Inorganic Materials. 2022. link Times cited: 0 C. Dai, N. Ofori-Opoku, A. Prudil, and M. Welland, “Atomistic modeling of Σ3 twin grain boundary in alloy 800H,” Computational Materials Science. 2022. link Times cited: 3 Y. Lei et al., “An Embedded-Atom Method Potential for studying the properties of Fe-Pb solid-liquid interface,” Journal of Nuclear Materials. 2022. link Times cited: 1 C. Li et al., “Impact of Sub-Grain Structure on Radiation Resistance in Additively Manufactured 316l Stainless Steels: An Atomic Insight into the Mechanism,” SSRN Electronic Journal. 2022. link Times cited: 1 A. Daramola et al., “Atomistic investigation of elementary dislocation properties influencing mechanical behaviour of Cr15Fe46Mn17Ni22 alloy and Cr20Fe70Ni10 alloy,” Computational Materials Science. 2022. link Times cited: 1 Y. Zheng, L. Cao, J. Huang, and L. Zhang, “Deformation evolution depending on grain boundary type and hydrogen concentration in nickel investigated by molecular dynamics simulation,” Materials Research Express. 2022. link Times cited: 0 Abstract: The impacts of hydrogen concentration on tensile deformation… read more Abstract: The impacts of hydrogen concentration on tensile deformation in the nickel bicrystals with different typical grain boundaries (GB) were investigated by molecular dynamics simulation. The deformation behavior was dependent on the GB type and hydrogen concentration. A critical hydrogen concentration was obtained from a drastic change of the theoretical yield strength. Below critical concentration, hydrogen increased the yield strength and the atomic rearrangement was effectively hindered due to uniform distribution of hydrogen. Above critical concentration, the nickel-hydride formed and caused a sharp decrease in yield strength, which was independent of the GB type. read less A. Sauvé-Lacoursière, S. Gelin, G. Adjanor, C. Domain, and N. Mousseau, “Unexpected Role of Prefactors in Defects Diffusion: The Case of Vacancies in the 55fe-28Ni-17Cr Concentrated Solid-Solution Alloys,” SSRN Electronic Journal. 2022. link Times cited: 2 J. Peng et al., “Formation process and mechanical properties in selective laser melted multi-principal-element alloys,” Journal of Materials Science & Technology. 2022. link Times cited: 10 G. Wei, S. Hu, G. Cai, Z. Chen, C. Jiang, and F. Ren, “Carbon nanomaterials in nickel and iron helping to disperse or release He atoms,” Materials Today Communications. 2022. link Times cited: 2 L. Liu et al., “Local chemical ordering and its impact on radiation damage behavior of multi-principal element alloys,” Journal of Materials Science & Technology. 2022. link Times cited: 6 Y.-hong Niu, D. Zhao, B. Zhu, S. Wang, Z. Wang, and H. Zhao, “Atomic investigations on the tension–compression asymmetry of Al x FeNiCrCu (x = 0.5, 1.0, 1.5, 2.0) high-entropy alloy nanowires,” Nanotechnology. 2022. link Times cited: 1 Abstract: The tension and compression of high-entropy alloy (HEA) nano… read more Abstract: The tension and compression of high-entropy alloy (HEA) nanowires (NWs) are remarkably asymmetric, but the micro mechanism is still unclear. In this research, the tension–compression asymmetry of Al x FeNiCrCu HEA NWs (x = 0.5, 1.0, 1.5, 2.0) was quantitatively characterized via molecular dynamics simulations, focusing on the influences of the NW diameter, the Al content, the crystalline orientation, and the temperature, which are significant for applying HEAs in nanotechnology. The increased NW diameter improves the energy required for stacking faults nucleating, thus strengthening AlFeNiCrCu HEA NWs. A few twins during stretching weaken the strengthening effects, thereby decreasing the tension–compression asymmetry. The increased Al content raises the tension–compression asymmetry by promoting the face-centered cubic to body-centered cubic phase transition during stretching. The tension along the [001] crystalline orientation is stronger than the compression, while the [110] and [111] crystalline orientations are entirely the opposite, and the tension–compression asymmetry along the [111] crystalline orientation is the minimum. The diversities in the tension–compression asymmetry depend on the deformation mechanism. Compressing along the [001] crystalline orientation and stretching along the [110] crystalline orientation induces twinning. Deformation along the [111] crystalline orientation only leaves stacking faults in the NWs. Therefore, the tension and compression along the [111] crystalline orientation exhibit minimal asymmetry. As the temperature rises, the tension–compression asymmetry along the [001] and [111] crystalline orientations increases, while that along the [110] crystalline orientation decreases. read less C. Dai et al., “Atomistic structure and thermal stability of dislocation loops, stacking fault tetrahedra, and voids in face-centered cubic Fe,” Journal of Nuclear Materials. 2022. link Times cited: 7 A.-V. Pham, T. Fang, V.-T. Nguyen, and T.-H. Chen, “Investigating the structures and residual stress of Cux(FeAlCr)100-x film on Ni substrate using molecular dynamics,” Materials Today Communications. 2022. link Times cited: 2 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 A. Mahata and M. Kivy, “Computational study of nanoscale mechanical properties of Fe–Cr–Ni alloy,” Molecular Simulation. 2022. link Times cited: 1 Abstract: ABSTRACT Mechanical properties of Fe–Cr–Ni alloy nanowires h… read more Abstract: ABSTRACT Mechanical properties of Fe–Cr–Ni alloy nanowires have been investigated using molecular dynamics simulation with embedded atom method and first principles approach. Various cases of uniaxial tension, compression and shear deformations have been performed and studied in this work. From the first principles calculations, the higher magnitudes of uniaxial and shear deformations resulted in higher probability of martensitic transformations. Before the first yielding, nanowires preserved the elastic stage and then the mechanical deformation proceeded in alternating quasi-elastic and yielding stages. The plastic behaviour was not observed in compression while both tensile and shear deformations showed apparent plastic behaviour. In shear deformation, due to the martensitic phase transformation, the plastic behaviour persisted for total strain of 0.6 which was much larger than that during tensile and compression. This validated the previous experimental observations. In the studied Fe–Cr–Ni nanowires, deformations were controlled by dislocations. Dislocation-mediated twinnings were captured by common neighbour analysis. Twin quantification showed that the twin activity increased with increasing strain rate. Twinnings originated from stacking faults led by 1/6 <112> Shockley partial dislocations. At elevated temperature (beyond 500 K), the materials softening happened, and 316L nanowire became more plastic under a lower stress. read less A. Daramola, G. Bonny, G. Adjanor, C. Domain, G. Monnet, and A. Fraczkiewicz, “Development of a plasticity-oriented interatomic potential for CrFeMnNi high entropy alloys,” Computational Materials Science. 2022. link Times cited: 4 Y. Wang, B. Ghaffari, C. Taylor, S. Lekakh, M. Li, and Y. Fan, “Predicting the energetics and kinetics of Cr atoms in Fe-Ni-Cr alloys via physics-based machine learning,” Scripta Materialia. 2021. link Times cited: 5 K. Wang, X. Jin, Y. Zhang, P. Liaw, and J. Qiao, “Dynamic tensile mechanisms and constitutive relationship in CrFeNi medium entropy alloys at room and cryogenic temperatures,” Physical Review Materials. 2021. link Times cited: 22 D. de Camargo Branco and G. Cheng, “Employing Hybrid Lennard-Jones and Axilrod-Teller Potentials to Parametrize Force Fields for the Simulation of Materials’ Properties,” Materials. 2021. link Times cited: 3 Abstract: The development of novel materials has challenges besides th… read more Abstract: The development of novel materials has challenges besides their synthesis. Materials such as novel MXenes are difficult to probe experimentally due to their reduced size and low stability under ambient conditions. Quantum mechanics and molecular dynamics simulations have been valuable options for material properties determination. However, computational materials scientists may still have difficulty finding specific force field models for their simulations. Force fields are usually hard to parametrize, and their parameters’ determination is computationally expensive. We show the Lennard-Jones (2-body interactions) combined with the Axilrod-Teller (3-body interactions) parametrization process’ applicability for metals and new classes of materials (MXenes). Because this parametrization process is simple and computationally inexpensive, it allows users to predict materials’ behaviors under close-to-ambient conditions in molecular dynamics, independent of pre-existing potential files. Using the process described in this work, we have made the Ti2C parameters set available for the first time in a peer-reviewed work. read less Y.-hong Niu, D. Zhao, B. Zhu, S. Wang, Z. Wang, and H. Zhao, “Molecular dynamics investigations of the size effects on mechanical properties and deformation mechanism of amorphous and monocrystalline composite AlFeNiCrCu high-entropy alloy nanowires,” Nanotechnology. 2021. link Times cited: 2 Abstract: The atomic models of amorphous and monocrystalline composite… read more Abstract: The atomic models of amorphous and monocrystalline composite AlFeNiCrCu high-entropy alloy nanowires were established via the molecular dynamics method. The effects of amorphous structure thickness on mechanical properties and deformation mechanism were investigated by applying tensile and compressive loads to the nanowires. As the thickness of amorphous structures increases, the tensile yield strength decreases, and the asymmetry between tension and compression decreases. The tensile deformation mechanism transforms from the coupling interactions between stacking faults in crystal structures and uniform deformation of amorphous structures to the individual actions of uniform deformation of amorphous structures. During the tensile process, the nanowires necking appears at amorphous structures, and the thinner amorphous structures, the more prone to necking. The compressive deformation mechanism is the synergistic effects of twins and SFs in crystal structures and uniform deformation of amorphous structures, which is irrelevant to amorphous structure thickness. Remarkably, amorphous structures transform into crystal structures in the amorphous and monocrystalline composite nanowires during the compressive process. read less S. Paul, M. Muralles, D. Schwen, M. Short, and K. Momeni, “A Modified Embedded-Atom Potential for Fe-Cr-Si Alloys,” The Journal of Physical Chemistry C. 2021. link Times cited: 5 G. Wu, D. Lin, H. Wang, and L. Liu, “Visual analysis of defect clustering in 3D irradiation damage simulation data,” Journal of Visualization. 2021. link Times cited: 0 E. Levo, F. Granberg, K. Nordlund, and F. Djurabekova, “Temperature effect on irradiation damage in equiatomic multi-component alloys,” Computational Materials Science. 2021. link Times cited: 5 H. Zhaopeng, L. Zaizhen, and F. Yihang, “Study on the evolution mechanism of subsurface defects in nickel-based single crystal alloy during atomic and close-to-atomic scale cutting,” Journal of Manufacturing Processes. 2021. link Times cited: 12 Q. Yang and P. Olsson, “Full energy range primary radiation damage model,” Physical Review Materials. 2021. link Times cited: 9 Abstract: A full energy range primary radiation damage model is presen… read more Abstract: A full energy range primary radiation damage model is presented here. It is based on the athermal recombination corrected displacements per atom (arc-dpa) model but includes a proper treatment of the near threshold conditions for metallic materials. Both ab initio (AIMD) and classical molecular dynamics (MD) simulations are used here for various metals with body-centered cubic (bcc), face-centered cubic (fcc), and hexagonal close-packed (hcp) structures to validate the model. For bcc and hcp metals, the simulation results fit very well with the model. For fcc metals, although there are slight deviations between the model and direct simulation results, it is still a clear improvement on the arc-dpa model. The deviations are due to qualitative differences in the threshold energy surfaces of fcc metals with respect to bcc and hcp metals according to our classical MD simulations. We introduce the minimum threshold displacement energy (TDE) as a term in our damage model. We calculated minimum TDEs for various metal materials using AIMD. In general, the calculated minimum TDEs are in very good agreement with experimental results. Moreover, we noticed a discrepancy in the literature for fcc Ni and estimated the average TDE of Ni using both classical MD and AIMD. It was found that the average TDE of Ni should be \ensuremath{\sim}70 eV based on simulation and experimental data, not the commonly used literature value of 40 eV. The most significant implications of introducing this full energy range damage model will be for estimating the effect of weak particle-matter interactions, such as for \ensuremath{\gamma}- and electron-radiation-induced damage. read less J. Mao, D. Hu, J. Song, F. Meng, and R. Wang, “Atomistic study and continuum modeling of solute strengthening in slip-CTB interaction,” Computational Materials Science. 2021. link Times cited: 0 B. Xie et al., “Evolution of residual stress and its impact on Ni-based superalloy,” International Journal of Mechanical Sciences. 2021. link Times cited: 6 H. Sun and C. V. Singh, “A molecular dynamics study of dislocation ejection and shear coupling associated with incoherent twin boundary migration,” Materialia. 2021. link Times cited: 2 S. Zhao, “Influence of temperature and alloying elements on the threshold displacement energies in concentrated Ni–Fe–Cr alloys,” Chinese Physics B. 2021. link Times cited: 3 H. Huang, H. Huang, X. Tang, K. Xie, and Q. Peng, “Enhanced self-healing of irradiation defects near a Ni–graphene interface by damaged graphene: Insights from atomistic modeling,” Journal of Physics and Chemistry of Solids. 2021. link Times cited: 5 H. Huang, B. Cai, H. Li, X. Yuan, and Y. Jin, “Atomistic simulation of energetic displacement cascades near an Ni–graphene interface,” Journal of Supercritical Fluids. 2021. link Times cited: 10 B. Li, L. Pan, C. Liu, and X. Zhang, “Molecular dynamics investigation of structure evolution and thermodynamics of Ni–Fe nanoparticles during inert gas condensation,” Journal of Molecular Modeling. 2021. link Times cited: 1 Z. Luo, Z.-an Tian, Y.-chao Liang, and Q. Xie, “Crystallization behavior of Fe70Ni10Cr20 during rapid solidification under different cooling rates,” Materials today communications. 2021. link Times cited: 6 G. Arora, G. Bonny, N. Castin, and D. Aidhy, “Effect of different point-defect energetics in Ni80X20 (X=Fe, Pd) on contrasting vacancy cluster formation from atomistic simulations,” Materialia. 2021. link Times cited: 3 P. Simonnin, D. Schreiber, and K. Rosso, “Predicting the temperature dependence of self-diffusion behavior in Ni-Cr alloys via molecular dynamics,” Materials today communications. 2021. link Times cited: 6 M. Schneider and G. Laplanche, “Effects of temperature on mechanical properties and deformation mechanisms of the equiatomic CrFeNi medium-entropy alloy,” Acta Materialia. 2021. link Times cited: 102 R. Collette and J. King, “Molecular dynamics simulations of radiation cascade evolution near cellular dislocation structures in additively manufactured stainless steels,” Journal of Nuclear Materials. 2021. link Times cited: 8 S. Paul, D. Schwen, M. Short, and K. Momeni, “Effect of Irradiation on Ni-Inconel/Incoloy Heterostructures in Multimetallic Layered Composites,” Journal of Nuclear Materials. 2021. link Times cited: 12 S. Zhao, D. Chen, G. Yeli, and J. Kai, “Atomistic insight into the effects of order, disorder and their interface on defect evolution,” Journal of Alloys and Compounds. 2020. link Times cited: 8 Q. Guo, K. Lai, Y. Tang, H. Wen, and B. Wang, “Effects of applied strain on defect production and clustering in FCC Ni,” Journal of Nuclear Materials. 2020. link Times cited: 7 G. Ge et al., “Effects of interstitial carbon on the radiation tolerance of carbon-doped NiFe binary alloys from atomistic simulations,” Nuclear materials and energy. 2020. link Times cited: 3 Y. Zheng et al., “Coupling effect of grain boundary and hydrogen segregation on dislocation nucleation in bi-crystal nickel,” International Journal of Hydrogen Energy. 2020. link Times cited: 5 S. A. A. Dajani et al., “Detecting Thermally Induced Spinodal Decomposition with Picosecond Ultrasonics in Cast Austenitic Stainless Steels,” Microscopy and Microanalysis. 2020. link Times cited: 1 A. Faiyad, M. A. M. Munshi, M. M. Islam, and S. Saha, “Deformation mechanisms of Inconel-718 at the nanoscale by molecular dynamics.,” Physical chemistry chemical physics : PCCP. 2020. link Times cited: 8 Abstract: Ni-based super alloy Inconel-718 is ubiquitous in metal 3D p… read more Abstract: Ni-based super alloy Inconel-718 is ubiquitous in metal 3D printing where a high cooling rate and thermal gradient are present. These manufacturing conditions are conducive to high initial dislocation density and porosity or voids in the material. This work proposes a molecular dynamics (MD) analysis method that can examine the role of dislocations, cooling rates, voids, and their interactions governing the material properties and failure mechanisms in Inconel-718 using the Embedded Atom Method (EAM) potential. Throughout this work, three different structures - nanowires (NWs), nanopillars (NPs), and thin-plates - are used. The strain rate is varied from 108 s-1 to 1010 s-1 and the temperature is varied from 100 K to 800 K. Different cooling rates ranging from 0.5 × 1010 K s-1 to 1 × 1014 K s-1 are applied. Our results suggest that the high cooling rates create regular crystalline structures which result in high strength and ductility. In contrast, the lower cooling rates form a non-crystalline structure that exhibits low strength and a brittle nature. This brittle to ductile transition is observed solely due to the cooling rate at the nanoscale. Elimination of voids as a result of heat treatment is reported as well. Shockley dislocation is observed as the key factor during tensile plastic deformation. Increasing strain rates result in strain hardening and a higher dislocation density in tension. Our computational method is successful in capturing extensive sliding on the {111} shear plane due to dislocation, which leads to necking before fracture. Furthermore, notable mechanical properties are revealed by varying the temperature, size and strain rate. Our results detail a pathway to design machine parts with Inconel-718 alloy efficiently in a bottom-up approach. read less B. Li, R. Zheng, X. Zhang, G. Zhao, and H. Liu, “Molecular dynamics simulation of inert gas condensation of ternary Fe-Ni-Cr nanoparticles,” Computational Materials Science. 2020. link Times cited: 7 S. Wu, H. Cao, D. Wang, L. Jia, and Y. Dou, “Cascades Damage in γ-Iron from Molecular Dynamics Simulations,” Materials Science Forum. 2020. link Times cited: 0 Abstract: The degradation of austenitic stainless steels under irradia… read more Abstract: The degradation of austenitic stainless steels under irradiation environment is a known problem for nuclear reactors, which starts from atoms displacement cascade. Here, molecular dynamics (MD) simulations have been used to investigate the formation of atomic displacement cascade in γ-iron for energies of the primary knock-on atom (PKA) up to 40 keV at 300 K. The number of Frenkel pairs increased sharply until a peak value was reached, which occurred at a time in the range of 0.1-2 ps. After that, a number of defects gradually decreased and became stabilized. Compared with α-iron, there was less defects in the stable stage, and more clustered defects were produced in γ-iron. Within the range of PKA energies, two regimes of power-law energy-dependence of the defect production were observed, which converge on 16.8 keV. The transition energy also marks the onset of the formation of large self-interstitial atom (SIA) clusters and vacancy clusters. Interstitial and vacancy clusters were in the form of Shockley, Frank dislocation loops and Stir-Rod dislocation loops. read less C.-C. Yen et al., “Lattice distortion effect on elastic anisotropy of high entropy alloys,” Journal of Alloys and Compounds. 2020. link Times cited: 25 S. Zhao, “Fluctuations in stacking fault energies improve irradiation tolerance of concentrated solid-solution alloys,” Journal of Nuclear Materials. 2020. link Times cited: 15 M. W. Ullah, N. Sellami, A. Leino, H. Bei, Y. Zhang, and W. J. Weber, “Electron-phonon coupling induced defect recovery and strain relaxation in Ni and equiatomic NiFe alloy,” Computational Materials Science. 2020. link Times cited: 8 S. Zhao, B. Liu, G. Samolyuk, Y. Zhang, and W. J. Weber, “Alloying effects on low‒energy recoil events in concentrated solid‒solution alloys,” Journal of Nuclear Materials. 2020. link Times cited: 12 H. Sun, S.-W. Fu, C. Chen, Z. Wang, and C. V. Singh, “Kinetics of annealing-induced detwinning in chemical vapor deposited nickel,” Acta Materialia. 2019. link Times cited: 6 H. Huang et al., “Release of helium-related clusters through a nickel–graphene interface: An atomistic study,” Applied Surface Science. 2019. link Times cited: 5 C. Tang, P. Ren, and X. Chen, “Cooling of Al-Cu-Fe-Cr-Ni high entropy alloy with different size,” Physics Letters A. 2019. link Times cited: 7 E. Zarkadoula, G. Samolyuk, and W. J. Weber, “Effects of electron-phonon coupling and electronic thermal conductivity in high energy molecular dynamics simulations of irradiation cascades in nickel,” Computational Materials Science. 2019. link Times cited: 11 N. Sellami et al., “Effect of electronic energy dissipation on strain relaxation in irradiated concentrated solid solution alloys,” Current Opinion in Solid State and Materials Science. 2019. link Times cited: 23 Y. Ding, J. Pencer, and E. Torres, “Atomistic simulation study of the helium effects on the deformation behavior in nickel bicrystals,” Journal of Nuclear Materials. 2019. link Times cited: 14 X. Zhang et al., “Atomic simulation of melting and surface segregation of ternary Fe-Ni-Cr nanoparticles,” Applied Surface Science. 2019. link Times cited: 31 Z. Zeng, J. Zhao, X. Zhou, J. Li, and B. Liang, “Thermal stability of Al-Cu-Fe-Cr-Ni high entropy alloy bulk and nanoparticle structure: A molecular dynamics perspective,” Chemical Physics. 2019. link Times cited: 10 Z. Hao, R. Cui, Y. Fan, and J. Lin, “Diffusion mechanism of tools and simulation in nanoscale cutting the Ni–Fe–Cr series of Nickel-based superalloy,” International Journal of Mechanical Sciences. 2019. link Times cited: 43 J. Mao, D. Hu, F. Meng, X. Zhou, J. Song, and R. Wang, “Multiscale modeling of transgranular short crack growth during fatigue in polycrystalline metals,” International Journal of Fatigue. 2018. link Times cited: 8 H. N. Pishkenari, F. S. Yousefi, and A. Taghibakhshi, “Determination of surface properties and elastic constants of FCC metals: a comparison among different EAM potentials in thin film and bulk scale,” Materials Research Express. 2018. link Times cited: 22 Abstract: Three independent elastic constants C11, C12, and C44 were c… read more Abstract: Three independent elastic constants C11, C12, and C44 were calculated and compared using available potentials of eight different metals with FCC crystal structure; Gold, Silver, Copper, Nickel, Platinum, Palladium, Aluminum and Lead. In order to calculate the elastic constants, the second derivative of the energy density of each system was calculated with respect to different directions of strains. Each set of the elastic constants of the metals in bulk scale was compared with experimental results, and the average relative error was for each was calculated and compared with other available potentials. Then, using the Voigt-Reuss-Hill method, approximated values for Young and shear moduli and Poisson’s ratio of the FCC metals in the bulk scale were found for each potential. Furthermore, to observe the surface effects on the metals in nanoscale, surface elastic constants of the thin films of the metals have been calculated. In the study of the thin films of materials in nanoscale, the number of surface atoms is considerable compared to all atoms of the object. This leads to an increase in the surface effects, which influence the elastic properties. By considering this fact and employing related definitions and equations, the properties of the thin films of the metals were calculated, and the surface effects for different crystallographic directions were compared. Subsequently, in some cases, comparisons among characteristics of the metals in the thin film and bulk material were made. read less E. Torres, J. Pencer, and D. Radford, “Atomistic simulation study of the hydrogen diffusion in nickel,” Computational Materials Science. 2018. link Times cited: 17 A. Sharma, S. Yadav, K. Biswas, and B. Basu, “High-entropy alloys and metallic nanocomposites: Processing challenges, microstructure development and property enhancement,” Materials Science and Engineering: R: Reports. 2018. link Times cited: 111 J. Wang, S. Shin, A. Hu, and J. Wilt, “Diffusion kinetics of transient liquid phase bonding of Ni-based superalloy with Ni nanoparticles: A molecular dynamics perspective,” Computational Materials Science. 2018. link Times cited: 11 A. Arjhangmehr and S. Feghhi, “A comparative study of primary damage state in Ni and NiCr/NiFe with a model grain boundary structure,” Computational Materials Science. 2018. link Times cited: 5 R. Sachan et al., “Radiation-induced extreme elastic and inelastic interactions in concentrated solid solutions,” Materials & Design. 2018. link Times cited: 13 H. Huang et al., “Critical stress for twinning nucleation in CrCoNi-based medium and high entropy alloys,” Acta Materialia. 2018. link Times cited: 128 D. Chakraborty, A. Harms, M. A. Ullah, W. J. Weber, and D. Aidhy, “Effect of atomic order/disorder on vacancy clustering in concentrated NiFe alloys,” Computational Materials Science. 2018. link Times cited: 7 E. Torres and J. Pencer, “Molecular dynamics study of the role of symmetric tilt grain boundaries on the helium distribution in nickel,” Journal of Nuclear Materials. 2018. link Times cited: 20 M. Jin, P. Cao, and M. Short, “Thermodynamic mixing energy and heterogeneous diffusion uncover the mechanisms of radiation damage reduction in single-phase Ni-Fe alloys,” Acta Materialia. 2018. link Times cited: 30 X.-X. Wang, L. Niu, and S. Wang, “Energetics analysis of interstitial loops in single-phase concentrated solid-solution alloys,” Journal of Nuclear Materials. 2018. link Times cited: 14 S. Zhao, Y. Zhang, and W. J. Weber, “Stability of vacancy-type defect clusters in Ni based on first-principles and molecular dynamics simulations☆,” Scripta Materialia. 2018. link Times cited: 10 T. Yokoyama, A. Koide, and Y. Uemura, “Local thermal expansions and lattice strains in Elinvar and stainless steel alloys,” Physical Review Materials. 2018. link Times cited: 6 D. Chakraborty and D. Aidhy, “Cr-induced fast vacancy cluster formation and high Ni diffusion in concentrated Ni-Fe-Cr alloys,” Journal of Alloys and Compounds. 2017. link Times cited: 20 E. Torres, C. Judge, H. Rajakumar, A. Korinek, J. Pencer, and G. Bickel, “Atomistic simulations and experimental measurements of helium nano-bubbles in nickel,” Journal of Nuclear Materials. 2017. link Times cited: 21 M. W. Ullah, Y. Zhang, N. Sellami, A. Debelle, H. Bei, and W. J. Weber, “Evolution of irradiation-induced strain in an equiatomic NiFe alloy,” Scripta Materialia. 2017. link Times cited: 27 L. Béland et al., “Accurate classical short-range forces for the study of collision cascades in Fe-Ni-Cr,” Comput. Phys. Commun.* 2017. link Times cited: 34 Z. Wang, J. Li, Q. Fang, B. Liu, and L. Zhang, “Investigation into nanoscratching mechanical response of AlCrCuFeNi high-entropy alloys using atomic simulations,” Applied Surface Science. 2017. link Times cited: 79 E. Zarkadoula, G. Samolyuk, and W. J. Weber, “Effects of electronic excitation on cascade dynamics in nickel–iron and nickel–palladium systems,” Scripta Materialia. 2017. link Times cited: 11 G. Velişa et al., “Irradiation-induced damage evolution in concentrated Ni-based alloys ☆,” Acta Materialia. 2017. link Times cited: 45 E. Zarkadoula, G. Samolyuk, W. J. Weber, and W. J. Weber, “Effects of the electron-phonon coupling activation in collision cascades,” Journal of Nuclear Materials. 2017. link Times cited: 16 H. Zheng, Y. Tan, Z. Chen, G. Li, X. Shu, and H. Guo, “Evolution mechanism of interface cohesion for the coating inducing by laser cladding YSZ@Ni core-shell nanoparticles: Experimental and theoretical research,” Journal of Alloys and Compounds. 2017. link Times cited: 8 M. W. Ullah et al., “Effects of chemical alternation on damage accumulation in concentrated solid-solution alloys,” Scientific Reports. 2017. link Times cited: 34 C.-jun Wu, B.-J. Lee, and X. Su, “Modified embedded-atom interatomic potential for Fe-Ni, Cr-Ni and Fe-Cr-Ni systems,” Calphad-computer Coupling of Phase Diagrams and Thermochemistry. 2017. link Times cited: 60 R. Mohammadzadeh and M. Mohammadzadeh, “Correlation between stacking fault energy and lattice parameter in nanocrystalline Fe–Cr–Ni austenitic stainless steels by atomistic simulation study,” International Journal of Modelling and Simulation. 2017. link Times cited: 8 Abstract: The correlation between stacking fault energy (SFE) and latt… read more Abstract: The correlation between stacking fault energy (SFE) and lattice parameter of Fe–Cr–Ni austenitic stainless steels was investigated. To obtain this relationship, four Fe–Cr–Ni alloy systems were considered. Molecular dynamics (MD) studies were carried out to calculate the intrinsic stacking fault energy and lattice parameter of Fe–Cr–Ni austenitic stainless steels as a function of composition. The embedded atom method (EAM) inter-atomic potential was used in the MD studies. The results show that as the Cr content increases, the SFE value significantly decreases while lattice parameter increases. Moreover, the results illustrates that the addition of nickel content hardly changes the SFE values, but on the contrary, decreases the lattice parameter. Almost linear dependence of SFE on lattice parameter could be established for Fe–Cr–Ni austenitic stainless steels. read less C. Lu et al., “Radiation-induced segregation on defect clusters in single-phase concentrated solid-solution alloys,” Acta Materialia. 2017. link Times cited: 187 G. Bonny, A. Bakaev, P. Olsson, C. Domain, E. Zhurkin, and M. Posselt, “Interatomic potential to study the formation of NiCr clusters in high Cr ferritic steels,” Journal of Nuclear Materials. 2017. link Times cited: 17 C. Lu et al., “Enhancing radiation tolerance by controlling defect mobility and migration pathways in multicomponent single-phase alloys,” Nature Communications. 2016. link Times cited: 494 E. Zarkadoula, G. Samolyuk, H. Xue, H. Bei, and W. J. Weber, “Effects of two-temperature model on cascade evolution in Ni and NiFe,” Scripta Materialia. 2016. link Times cited: 45 S. Pal and M. Meraj, “Structural evaluation and deformation features of interface of joint between nano-crystalline Fe–Ni–Cr alloy and nano-crystalline Ni during creep process,” Materials & Design. 2016. link Times cited: 36 E. Torres, J. Pencer, and D. Radford, “Density functional theory-based derivation of an interatomic pair potential for helium impurities in nickel,” Journal of Nuclear Materials. 2016. link Times cited: 17 E. Sak-Saracino and H. Urbassek, “The α↔γ transformation of an Fe1−xCrx alloy: A molecular-dynamics approach,” International Journal of Modern Physics C. 2016. link Times cited: 7 Abstract: Using molecular dynamics (MD) simulation, we study the tempe… read more Abstract: Using molecular dynamics (MD) simulation, we study the temperature-induced α↔γ phase transformation of an Fe0.9Cr0.1 alloy. We find that the austenitic transition temperature is increased with respect to that of an Fe0.9Ni0.1 alloy containing the same concentration of impurity atoms. During the austenitic transformation, heterogeneous nucleation of close-packed (cp) nuclei leads to a polycrystalline structure. The microstructure formed closely resembles that found in pure Fe and in FeNi alloys. read less S. M. Rassoulinejad-Mousavi, Y. Mao, and Y. Zhang, “Evaluation of Copper, Aluminum and Nickel Interatomic Potentials on Predicting the Elastic Properties,” arXiv: Computational Physics. 2016. link Times cited: 63 Abstract: Choice of appropriate force field is one of the main concern… read more Abstract: Choice of appropriate force field is one of the main concerns of any atomistic simulation that needs to be seriously considered in order to yield reliable results. Since, investigations on mechanical behavior of materials at micro/nanoscale has been becoming much more widespread, it is necessary to determine an adequate potential which accurately models the interaction of the atoms for desired applications. In this framework, reliability of multiple embedded atom method based interatomic potentials for predicting the elastic properties was investigated. Assessments were carried out for different copper, aluminum and nickel interatomic potentials at room temperature which is considered as the most applicable case. Examined force fields for the three species were taken from online repositories of National Institute of Standards and Technology (NIST), as well as the Sandia National Laboratories, the LAMMPS database. Using molecular dynamic simulations, the three independent elastic constants, C11, C12 and C44 were found for Cu, Al and Ni cubic single crystals. Voigt-Reuss-Hill approximation was then implemented to convert elastic constants of the single crystals into isotropic polycrystalline elastic moduli including Bulk, Shear and Young's modulus as well as Poisson's ratio. Simulation results from massive molecular dynamic were compared with available experimental data in the literature to justify the robustness of each potential for each species. Eventually, accurate interatomic potentials have been recommended for finding each of the elastic properties of the pure species. Exactitude of the elastic properties was found to be sensitive to the choice of the force fields. Those potentials were fitted for a specific compound may not necessarily work accurately for all the existing pure species. read less K. Xiong and J. Gu, “Understanding pop-in phenomena in FeNi3 nanoindentation,” Intermetallics. 2015. link Times cited: 19 Y. Zhang et al., “Influence of chemical disorder on energy dissipation and defect evolution in concentrated solid solution alloys,” Nature Communications. 2015. link Times cited: 441 V. P. Ramunni and A. Rivas, “Diffusion behavior of Cr diluted in bcc and fcc Fe: Classical and quantum simulation methods,” Materials Chemistry and Physics. 2015. link Times cited: 12 K. Xiong, X. Liu, and J. Gu, “Multiscale modeling of nanoindentation-induced instability in FeNi3 crystal,” Computational Materials Science. 2015. link Times cited: 6 F. Junhong and Z. Weiqiang, “Simulation of bulk and grain boundary diffusion phenomena in a high entropy CoCrFeMnNi alloy by molecular dynamics,” Physica Scripta. 2023. link Times cited: 0 Abstract: A series of calculations on the self-diffusion behavior of h… read more Abstract: A series of calculations on the self-diffusion behavior of high entropy CoCrFeMnNi alloy were carried out using molecular dynamics methods. By computing both vacancy formation energy and atomic migration energy of the constituent elements in the alloy, the diffusional activation energy of each element is obtained, and the self-diffusion coefficients for bulk diffusion were calculated, with the values exhibiting close to of experiments. A model for structures of symmetrically tilted grain boundary is established, with Σ9 and Σ27 grain boundaries studied based on the coincidence site lattice theory. Measured by the full width at half maxima of the radial distribution function, it is found that the grain boundaries with low index are more ordered than those with high plane index, and the atom fluctuation occurred in the low-indexed grain boundaries is less intensively and sensitively to temperature change. Meanwhile, the diffusion coefficients of ordered grain boundaries are generally smaller than those of disordered grain boundaries. Compared with the experimental values of grain boundary diffusion, the diffusion activation energy of configured grain boundaries from coincidence site lattice is smaller than that of normal large-angle grain boundaries. read less C. Yang, Y. Pachaury, A. El-Azab, and J. Wharry, “Molecular dynamics simulation of vacancy and void effects on strain-induced martensitic transformations in Fe-50 at.% Ni model concentrated solid solution alloy,” Scripta Materialia. 2022. link Times cited: 7 A. Panda et al., “Molecular dynamics studies on formation of stacking fault tetrahedra in FCC metals,” Computational Materials Science. 2021. link Times cited: 11 R. Devanathan, “Interatomic Potentials for Nuclear Materials,” Handbook of Materials Modeling. 2020. link Times cited: 1 L. Malerba, “Large Scale Integrated Materials Modeling Programs.” 2020. link Times cited: 2 G. Ackland and G. Bonny, “Interatomic Potential Development,” Comprehensive Nuclear Materials. 2020. link Times cited: 4 Y. G. Osetsky and D. Rodney, “Atomic-Level Dislocation Dynamics in Irradiated Metals,” Comprehensive Nuclear Materials. 2020. link Times cited: 8 K. Mori, M. Oba, S. Nomoto, and A. Yamanaka, “Nano Simulation Study of Mechanical Property Parameter for Microstructure-Based Multiscale Simulation.” 2016. link Times cited: 0 Z. Trautt, F. Tavazza, and C. Becker, “Facilitating the selection and creation of accurate interatomic potentials with robust tools and characterization,” Modelling and Simulation in Materials Science and Engineering. 2015. link Times cited: 14 Abstract: The Materials Genome Initiative seeks to significantly decre… read more Abstract: The Materials Genome Initiative seeks to significantly decrease the cost and time of development and integration of new materials. Within the domain of atomistic simulations, several roadblocks stand in the way of reaching this goal. While the NIST Interatomic Potentials Repository hosts numerous interatomic potentials (force fields), researchers cannot immediately determine the best choice(s) for their use case. Researchers developing new potentials, specifically those in restricted environments, lack a comprehensive portfolio of efficient tools capable of calculating and archiving the properties of their potentials. This paper elucidates one solution to these problems, which uses Python-based scripts that are suitable for rapid property evaluation and human knowledge transfer. Calculation results are visible on the repository website, which reduces the time required to select an interatomic potential for a specific use case. Furthermore, property evaluation scripts are being integrated with modern platforms to improve discoverability and access of materials property data. To demonstrate these scripts and features, we will discuss the automation of stacking fault energy calculations and their application to additional elements. While the calculation methodology was developed previously, we are using it here as a case study in simulation automation and property calculations. We demonstrate how the use of Python scripts allows for rapid calculation in a more easily managed way where the calculations can be modified, and the results presented in user-friendly and concise ways. Additionally, the methods can be incorporated into other efforts, such as openKIM. read less С. Волегов, Р. М. Герасимов, and Р. П. Давлятшин, “MODELS OF MOLECULAR DYNAMICS: A REVIEW OF EAM-POTENTIALS. PART 2. POTENTIALS FOR MULTI-COMPONENT SYSTEMS.” 2018. link Times cited: 1 Abstract: Получена: 18 мая 2018 г. Принята: 25 июня 2018 г. Опубликова… read more Abstract: Получена: 18 мая 2018 г. Принята: 25 июня 2018 г. Опубликована: 29 июня 2018 г. В статье представлена вторая часть обзора современных подходов и работ, посвященных построению потенциалов межатомного взаимодействия с использованием методологии погруженного атома (EAM-потенциалы). Эта часть обзора посвящена одной из наиболее остро стоящих проблем в молекулярной динамике – вопросам построения потенциалов, которые были бы пригодны для описания структуры и физико-механических свойств многокомпонентных (в первую очередь – бинарных и тернарных) материалов. Отмечены первые работы, в которых предлагались подходы к построению функций перекрестного взаимодействия для сплавов никеля и меди – как с использованием методологии EAM, так и несколько отличающийся по процедуре построения потенциал типа Финисса-Синклера. Рассматриваются работы, в которых производится сопоставление различных подходов к построению потенциалов, а также к процедуре идентификации их параметров на примере одних и тех же многокомпонентных систем (типа Al-Ni или Cu-Au). Кроме того, особый интерес представляют некоторые тернарные системы, например Fe–Ni–Cr, W–H– He или U–Mo–Xe, которые являются ключевыми для материалов атомной энергетики и которые в последние годы активно изучаются как возможные материалы для использования в термоядерных ректорах. Приведены примеры работ, в которых предлагаются и исследуются потенциалы для описания многокомпонентных систем, пригодных для использования в аэрокосмической промышленности и изготовленных прежде всего на основе никеля. Рассмотрены результаты исследований различных интерметаллических соединений, отмечены работы, в которых при помощи построенного EAM потенциала удалось количественно точно описать фазовые диаграммы соединений и вычислить характеристики фазовых переходов. read less 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 I. Jamil, A. M. Mustaquim, M. Islam, M. S. H. Thakur, and M. Hasan, “Effect of Powder Bed Fusion Process Parameters on Microstructural and Mechanical Properties of FeCrNi MEA: An Atomistic Study,” Metals and Materials International. 2022. link Times cited: 0 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 S. Kazanç and C. A. Canbay, “Molecular Dynamic Simulation of Uniaxial Stress Strain Applied to α-Fe Nanowire,” Turkish Journal of Engineering. 2021. link Times cited: 0 S. Kazanç and C. Canbay, “Cu’nun Mekanik Özelliklerine Tek Eksenli Germe Zorlanmasının Etkisi: Moleküler Dinamik Yöntemi,” Fırat Üniversitesi Mühendislik Bilimleri Dergisi. 2021. link Times cited: 0 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 C. Fu et al., “Structure and thermal expansion of coordination shells in solid and liquid Invar alloys by molecular dynamics study,” Journal of Applied Physics. 2020. link Times cited: 3 Abstract: Classical molecular dynamics simulations have been performed… read more Abstract: Classical molecular dynamics simulations have been performed to study the atomic structures and thermal expansion of coordination shells in solid and liquid Invar alloys. Analysis of atomic structures reveals that there is an attraction between Fe-Ni nearest pairs, and that structural order still exists in the liquid Invar alloy. Fe—Ni bonds are found to have the smallest thermal expansion in the solid Invar alloy among three types of bonds, which plays an important role in the Invar effect. We also discover that the thermal expansion coefficient will gradually get close to the macroscopic level as the coordination shell number increases in Invar alloys. It is until the 5th coordination shell in the solid state and the 4th coordination shell in the liquid state that the thermal expansions of the coordination shells can reach the macroscale value. This study further promotes the understanding of the thermal expansions from the atomic scale.Classical molecular dynamics simulations have been performed to study the atomic structures and thermal expansion of coordination shells in solid and liquid Invar alloys. Analysis of atomic structures reveals that there is an attraction between Fe-Ni nearest pairs, and that structural order still exists in the liquid Invar alloy. Fe—Ni bonds are found to have the smallest thermal expansion in the solid Invar alloy among three types of bonds, which plays an important role in the Invar effect. We also discover that the thermal expansion coefficient will gradually get close to the macroscopic level as the coordination shell number increases in Invar alloys. It is until the 5th coordination shell in the solid state and the 4th coordination shell in the liquid state that the thermal expansions of the coordination shells can reach the macroscale value. This study further promotes the understanding of the thermal expansions from the atomic scale. read less L. Lang et al., “Development of a Ni–Mo interatomic potential for irradiation simulation,” Modelling and Simulation in Materials Science and Engineering. 2019. link Times cited: 5 Abstract: An interatomic potential for the Ni–Mo binary alloy focusing… read more Abstract: An interatomic potential for the Ni–Mo binary alloy focusing on irradiation has been constructed with the modified analysis embedded atom method. The newly developed interatomic (Ni–Ni and Mo–Mo) potentials and the Ni–Mo cross-interactions are fitted to the ab initio results and experimental data, including defect energies, formation energies of three stable phases. The properties used for fitting are accurately reproduced by the present potentials for both pure elements and alloy systems. Those properties beyond the fitting ranges are also well predicted, demonstrating its excellent transferability. The advantages and certain weaknesses of the new potential are also discussed in detail compared with other existing potentials. The potential is expected to be especially suitable for irradiation simulations of Ni–Mo alloys. read less Q. Zhang, S. Li, R. Li, and B. Zhang, “Multiscale Comparison Study of Void Closure Law and Mechanism in the Bimetal Roll-Bonding Process,” Metals. 2019. link Times cited: 4 Abstract: The void closure mechanism during the roll-bonding process w… read more Abstract: The void closure mechanism during the roll-bonding process was investigated using a multiscale approach, which includes contact deformation at the macro-scale and atomic bonding at the micro-scale. The closure process of the voids was observed using roll-bonding tests of 304 stainless steel/Q235 carbon steel. A finite element model was built to simulate the macroscopic deformation process of 304/Q235 material, and a molecular dynamics model established to simulate the deformation process of the microscopic rough peaks. The closure law and mechanism of interface voids at the macro- and micro-scales were studied. The results show that the closure rate of interface voids decreases with the decrease in the average contact stress during the contact deformation process. In the atomic bonding process, the void closure rate is slow in the elastic deformation process. The ordered atoms near the interface become disordered as plastic deformation occurs, which increases the void closure rate and hinders dislocation propagation through the interface, resulting in significant strengthening effects via plastic deformation. Ultimately, a perfect lattice is reconstructed with void healing. In addition, the interface morphology after roll-bonding at the macro scale was determined by the morphology of the 304 steel with larger yield strength ratio, while the interface morphology at the micro-scale was mainly determined by the morphology of the Q235 steel with a higher yield strength. read less Z. Aitken, V. Sorkin, and Y.-W. Zhang, “Atomistic modeling of nanoscale plasticity in high-entropy alloys,” Journal of Materials Research. 2019. link Times cited: 32 Abstract: Lattice structures, defect structures, and deformation mecha… read more Abstract: Lattice structures, defect structures, and deformation mechanisms of high-entropy alloys (HEAs) have been studied using atomistic simulations to explain their remarkable mechanical properties. These atomistic simulation techniques, such as first-principles calculations and molecular dynamics allow atomistic-level resolution of structure, defect configuration, and energetics. Following the structure–property paradigm, such understandings can be useful for guiding the design of high-performance HEAs. Although there have been a number of atomistic studies on HEAs, there is no comprehensive review on the state-of-the-art techniques and results of atomistic simulations of HEAs. This article is intended to fill the gap, providing an overview of the state-of-the-art atomistic simulations on HEAs. In particular, we discuss how atomistic simulations can elucidate the nanoscale mechanisms of plasticity underlying the outstanding properties of HEAs, and further present a list of interesting problems for forthcoming atomistic simulations of HEAs. read less Q. Qin, W. He, L. Xie, J. Deng, X. Zhu, and Q. Peng, “Nonlinear diffusion, bonding, and mechanics of the interface between austenitic steel and iron.,” Physical chemistry chemical physics : PCCP. 2019. link Times cited: 8 Abstract: We investigate the atomic diffusivity and mechanics of the i… read more Abstract: We investigate the atomic diffusivity and mechanics of the interface between bulk austenitic steel (fcc structure) and bcc iron at various temperatures and strain rates using molecular dynamics simulations. We adopt the system of Fe74Cr16Ni10 corresponding to 316L steel as a representative model of austenitic steels, denoted as FeCrNi. We find that the compressive strength of the FeCrNi/Fe system decreases by 44.3% and the corresponding strain decreases by 7.2% when the temperature increases from 1500 K to 1800 K. The temperature enhances nonlinearly the diffusion of interfacial atoms and improves the cohesion of FeCrNi/Fe by forming a thicker diffusion layer, of which the thickness increases by 56.3% when the temperature increases from 1600 K to 1700 K, and by nearly 48% when the temperature increases from 1700 K to 1800 K. However, the thickness of the diffusion layer decreases by 33.3% when the compressive strain rate increases from 1 × 109 s-1 to 4 × 109 s-1. Our study sheds light on the atomistic mechanism of the interfaces of bimetals and might be helpful in optimizing the process of the fabrication of bimetal composites. read less S. Mahmoud and N. Mousseau, “Long-time point defect diffusion in ordered nickel-based binary alloys: How small kinetic differences can lead to completely long-time structural evolution,” Materialia. 2018. link Times cited: 15 X. W. Zhou, M. E. Foster, and R. Sills, “An Fe‐Ni‐Cr embedded atom method potential for austenitic and ferritic systems,” Journal of Computational Chemistry. 2018. link Times cited: 65 Abstract: Fe‐Ni‐Cr stainless‐steels are important structural materials… read more Abstract: Fe‐Ni‐Cr stainless‐steels are important structural materials because of their superior strength and corrosion resistance. Atomistic studies of mechanical properties of stainless‐steels, however, have been limited by the lack of high‐fidelity interatomic potentials. Here using density functional theory as a guide, we have developed a new Fe‐Ni‐Cr embedded atom method potential. We demonstrate that our potential enables stable molecular dynamics simulations of stainless‐steel alloys at high temperatures, accurately reproduces the stacking fault energy—known to strongly influence the mode of plastic deformation (e.g., twinning vs. dislocation glide vs. cross‐slip)—of these alloys over a range of compositions, and gives reasonable elastic constants, energies, and volumes for various compositions. The latter are pertinent for determining short‐range order and solute strengthening effects. Our results suggest that our potential is suitable for studying mechanical properties of austenitic and ferritic stainless‐steels which have vast implementation in the scientific and industrial communities. Published 2018. This article is a U.S. Government work and is in the public domain in the USA. read less C. Howells and Y. Mishin, “Angular-dependent interatomic potential for the binary Ni–Cr system,” Modelling and Simulation in Materials Science and Engineering. 2018. link Times cited: 26 Abstract: A new interatomic potential has been developed for the Ni–Cr… read more Abstract: A new interatomic potential has been developed for the Ni–Cr system in the angular-dependent potential (ADP) format by fitting the potential parameters to a set of experimental and first-principles data. The ADP potential reproduces a wide range of properties of both elements as well as binary alloys with reasonable accuracy, including thermal and mechanical properties, defects, melting points of Ni and Cr, and the Ni–Cr phase diagram. The potential can be used for atomistic simulations of solidification, mechanical behavior and microstructure of the Ni-based and Cr-based phases as well as two-phase alloys. read less T. Yang, C. Li, S. Zinkle, S. Zhao, H. Bei, and Y. Zhang, “Irradiation responses and defect behavior of single-phase concentrated solid solution alloys,” Journal of Materials Research. 2018. link Times cited: 48 Abstract: Single-phase concentrated solid solution alloys (SP-CSAs) ar… read more Abstract: Single-phase concentrated solid solution alloys (SP-CSAs) are newly emerging advanced structural materials, which are defined as multiprincipal element solid solutions. SP-CSAs with more than four components in equimolar or near-equimolar ratios are also referred to as high-entropy alloys due to their high configurational entropy. SP-CSAs are potential structural materials in advanced nuclear energy systems due to their attractive mechanical properties. Therefore many investigations have been carried out to study the irradiation-induced structural damage and defect behavior in SP-CSAs. This paper reviews recent experimental results on the irradiation responses of various SP-CSAs, focusing on the accumulation of irradiation-induced structural damage, void swelling resistance, and solute segregation behavior. In addition, the characteristic defect behavior in SP-CSAs derived from ab initio and molecular dynamics simulations, as well as the challenges in the applications of SP-CSAs for the nuclear energy systems are briefly discussed. read less K. Yang, L. Lang, H. Deng, F. Gao, and W. Hu, “Modified analytic embedded atom method potential for chromium,” Modelling and Simulation in Materials Science and Engineering. 2018. link Times cited: 5 Abstract: In the present paper, we have developed a modified analytic … read more Abstract: In the present paper, we have developed a modified analytic embedded atom method potential for chromium. To solve the problem of a negative Cauchy relation for body-centered cubic metal at zero Kelvin temperature, a modification term is added to the total energy. Compared with available interatomic potentials, the present one is easier to be extended because of its analytic form. The fitted or input parameters are all well reproduced, and the properties beyond the fitting range (such as Cauchy relation, melting point and self-interstitial atom formation energies) are also well predicted. We have also studied the relation between the stacking faults energy and 1 2 〈 111 〉 screw dislocation core structure with different potentials. Especially, only our potential predicts a compact core structure, which agrees with the results obtained by density functional theory calculations. read less N. Castin et al., “Advanced atomistic models for radiation damage in Fe-based alloys: Contributions and future perspectives from artificial neural networks,” Computational Materials Science. 2018. link Times cited: 21 L. Hale, Z. Trautt, and C. Becker, “Evaluating variability with atomistic simulations: the effect of potential and calculation methodology on the modeling of lattice and elastic constants,” Modelling and Simulation in Materials Science and Engineering. 2018. link Times cited: 40 Abstract: Atomistic simulations using classical interatomic potentials… read more Abstract: Atomistic simulations using classical interatomic potentials are powerful investigative tools linking atomic structures to dynamic properties and behaviors. It is well known that different interatomic potentials produce different results, thus making it necessary to characterize potentials based on how they predict basic properties. Doing so makes it possible to compare existing interatomic models in order to select those best suited for specific use cases, and to identify any limitations of the models that may lead to unrealistic responses. While the methods for obtaining many of these properties are often thought of as simple calculations, there are many underlying aspects that can lead to variability in the reported property values. For instance, multiple methods may exist for computing the same property and values may be sensitive to certain simulation parameters. Here, we introduce a new high-throughput computational framework that encodes various simulation methodologies as Python calculation scripts. Three distinct methods for evaluating the lattice and elastic constants of bulk crystal structures are implemented and used to evaluate the properties across 120 interatomic potentials, 18 crystal prototypes, and all possible combinations of unique lattice site and elemental model pairings. Analysis of the results reveals which potentials and crystal prototypes are sensitive to the calculation methods and parameters, and it assists with the verification of potentials, methods, and molecular dynamics software. The results, calculation scripts, and computational infrastructure are self-contained and openly available to support researchers in performing meaningful simulations. read less A. Takahashi, A. Seko, and I. Tanaka, “Linearized machine-learning interatomic potentials for non-magnetic elemental metals: Limitation of pairwise descriptors and trend of predictive power.,” The Journal of chemical physics. 2017. link Times cited: 20 Abstract: Machine-learning interatomic potential (MLIP) has been of gr… read more Abstract: Machine-learning interatomic potential (MLIP) has been of growing interest as a useful method to describe the energetics of systems of interest. In the present study, we examine the accuracy of linearized pairwise MLIPs and angular-dependent MLIPs for 31 elemental metals. Using all of the optimal MLIPs for 31 elemental metals, we show the robustness of the linearized frameworks, the general trend of the predictive power of MLIPs, and the limitation of pairwise MLIPs. As a result, we obtain accurate MLIPs for all 31 elements using the same linearized framework. This indicates that the use of numerous descriptors is the most important practical feature for constructing MLIPs with high accuracy. An accurate MLIP can be constructed using only pairwise descriptors for most non-transition metals, whereas it is very important to consider angular-dependent descriptors when expressing interatomic interactions of transition metals. read less S. Zhao, W. J. Weber, and Y. Zhang, “Unique Challenges for Modeling Defect Dynamics in Concentrated Solid-Solution Alloys,” JOM. 2017. link Times cited: 33 Q. He, Y. Ye, and Y. Yang, “The configurational entropy of mixing of metastable random solid solution in complex multicomponent alloys,” Journal of Applied Physics. 2016. link Times cited: 34 Abstract: Since the advent of “high-entropy” alloys, the simple ideal … read more Abstract: Since the advent of “high-entropy” alloys, the simple ideal mixing rule has been commonly used to calculate the configurational entropy of mixing for these multicomponent alloys. However, there have been increasing experimental evidence reported recently showing that the ideal mixing rule tends to overestimate the configurational entropy of mixing in the multicomponent alloys, particularly at a low temperature. In contrast to the ideal mixing rule, here we provide a formula to assess the configurational entropy of mixing in random solid-solution multicomponent alloys by considering the possible correlations among the constituent elements due to various factors, such as atomic size misfit and chemic bond misfit, which may disturb the potential energy of the system and thus reduce the configurational entropy of mixing. With our entropy formulation, the correlation is explored between the configuration entropy of mixing of different alloys and the general character of the phases formed, such as single- or multiple-phased crystalline phase versus amorphous phase. Being in good agreement with the simulation and experimental results, our work provides an analytical framework that could be further used to explore phase stability in complex multicomponent alloys. read less J. Li, Q. Fang, B. Liu, Y.-wen Liu, and Y. Liu, “Mechanical behaviors of AlCrFeCuNi high-entropy alloys under uniaxial tension via molecular dynamics simulation,” RSC Advances. 2016. link Times cited: 90 Abstract: Although a high-entropy alloy has exhibited promising mechan… read more Abstract: Although a high-entropy alloy has exhibited promising mechanical properties, little attention has been given to the dynamics deformation mechanism during uniaxial tension, which limits its widespread and practical utility. According to the experiment, an atomic model AlCrFeCuNi HEA was built using a melting and quick quenching method. In this work, the mechanical behaviors of the AlCrFeCuNi high-entropy alloy under uniaxial tensile loading are studied using atomistic simulation to investigate the evolution of dislocation and stacking fault as well as deformation twinning. The results show that calculations for the elastic properties and stress–strain relations are in excellent agreement with recent experimental results. Above all, the AlCrFeCuNi1.4 HEA not only has high strength, but also exhibits good plasticity which is qualitatively consistent with the experiment. Similar to the mechanical properties of single-crystal metals, stress fluctuation during plastic deformation of the high-entropy alloy is always accompanied with the generation and motion of dislocation and stacking fault with the increase of strain. In addition, the dislocation–dislocation interaction, dislocation–solid solution interaction, deformation twinning and detwinning occur after the yield point. Furthermore, the dislocation gliding, dislocation pinning due to the severe lattice-distortion and solid solution, and twinning are still the main mechanisms of plastic deformation in the AlCrFeCuNi1.4 high-entropy alloy. This atomistic mechanism provides a fundamental understanding of plastic deformation in a high-entropy alloy. read less L. Béland, Y. Osetsky, and R. Stoller, “Atomistic material behavior at extreme pressures.” 2016. link Times cited: 26 Y. Zhang et al., “Influence of chemical disorder on energy dissipation and defect evolution in advanced alloys,” Journal of Materials Research. 2016. link Times cited: 103 Abstract: Historically, alloy development with better radiation perfor… read more Abstract: Historically, alloy development with better radiation performance has been focused on traditional alloys with one or two principal element(s) and minor alloying elements, where enhanced radiation resistance depends on microstructural or nanoscale features to mitigate displacement damage. In sharp contrast to traditional alloys, recent advances of single-phase concentrated solid solution alloys (SP-CSAs) have opened up new frontiers in materials research. In these alloys, a random arrangement of multiple elemental species on a crystalline lattice results in disordered local chemical environments and unique site-to-site lattice distortions. Based on closely integrated computational and experimental studies using a novel set of SP-CSAs in a face-centered cubic structure, we have explicitly demonstrated that increasing chemical disorder can lead to a substantial reduction in electron mean free paths, as well as electrical and thermal conductivity, which results in slower heat dissipation in SP-CSAs. The chemical disorder also has a significant impact on defect evolution under ion irradiation. Considerable improvement in radiation resistance is observed with increasing chemical disorder at electronic and atomic levels. The insights into defect dynamics may provide a basis for understanding elemental effects on evolution of radiation damage in irradiated materials and may inspire new design principles of radiation-tolerant structural alloys for advanced energy systems. read less N. Kumar, C. Li, K. Leonard, H. Bei, and S. Zinkle, “Microstructural stability and mechanical behavior of FeNiMnCr high entropy alloy under ion irradiation,” Acta Materialia. 2016. link Times cited: 395 F. Granberg et al., “Mechanism of Radiation Damage Reduction in Equiatomic Multicomponent Single Phase Alloys.,” Physical review letters. 2016. link Times cited: 313 Abstract: Recently a new class of metal alloys, of single-phase multic… read more Abstract: Recently a new class of metal alloys, of single-phase multicomponent composition at roughly equal atomic concentrations ("equiatomic"), have been shown to exhibit promising mechanical, magnetic, and corrosion resistance properties, in particular, at high temperatures. These features make them potential candidates for components of next-generation nuclear reactors and other high-radiation environments that will involve high temperatures combined with corrosive environments and extreme radiation exposure. In spite of a wide range of recent studies of many important properties of these alloys, their radiation tolerance at high doses remains unexplored. In this work, a combination of experimental and modeling efforts reveals a substantial reduction of damage accumulation under prolonged irradiation in single-phase NiFe and NiCoCr alloys compared to elemental Ni. This effect is explained by reduced dislocation mobility, which leads to slower growth of large dislocation structures. Moreover, there is no observable phase separation, ordering, or amorphization, pointing to a high phase stability of this class of alloys. read less L. Béland et al., “Features of primary damage by high energy displacement cascades in concentrated Ni-based alloys,” Journal of Applied Physics. 2016. link Times cited: 53 Abstract: Alloying of Ni with Fe or Co has been shown to reduce primar… read more Abstract: Alloying of Ni with Fe or Co has been shown to reduce primary damage production under ion irradiation. Similar results have been obtained from classical molecular dynamics simulations of 1, 10, 20, and 40 keV collision cascades in Ni, NiFe, and NiCo. In all cases, a mix of imperfect stacking fault tetrahedra, faulted loops with a 1/3⟨111⟩ Burgers vector, and glissile interstitial loops with a 1/2⟨110⟩ Burgers vector were formed, along with small sessile point defect complexes and clusters. Primary damage reduction occurs by three mechanisms. First, Ni-Co, Ni-Fe, Co-Co, and Fe-Fe short-distance repulsive interactions are stiffer than Ni-Ni interactions, which lead to a decrease in damage formation during the transition from the supersonic ballistic regime to the sonic regime. This largely controls final defect production. Second, alloying decreases thermal conductivity, leading to a longer thermal spike lifetime. The associated annealing reduces final damage production. These two mechanisms are especially ... read less J. S. Gibson, S. G. Srinivasan, M. Baskes, R. E. Miller, and A. K. Wilson, “A multi-state modified embedded atom method potential for titanium,” Modelling and Simulation in Materials Science and Engineering. 2016. link Times cited: 3 Abstract: The continuing search for broadly applicable, predictive, an… read more Abstract: The continuing search for broadly applicable, predictive, and unique potential functions led to the invention of the multi-state modified embedded atom method (MS-MEAM) (Baskes et al 2007 Phys. Rev. B 75 094113). MS-MEAM replaced almost all of the prior arbitrary choices of the MEAM electron densities, embedding energy, pair potential, and angular screening functions by using first-principles computations of energy/volume relationships for multiple reference crystal structures and transformation paths connecting those reference structures. This strategy reasonably captured diverse interactions between atoms with variable coordinations in a face-centered-cubic (fcc)-stable copper system. However, a straightforward application of the original MS-MEAM framework to model technologically useful hexagonal-close-packed (hcp) metals proved elusive. This work describes the development of an hcp-stable/fcc-metastable MS-MEAM to model titanium by introducing a new angular function within the background electron density description. This critical insight enables the titanium MS-MEAM potential to reproduce first principles computations of reference structures and transformation paths extremely well. Importantly, it predicts lattice and elastic constants, defect energetics, and dynamics of non-ideal hcp and liquid titanium in good agreement with first principles computations and corresponding experiments, and often better than the three well-known literature models used as a benchmark. The titanium MS-MEAM has been made available in the Knowledgebase of Interatomic Models (https://openkim.org/) (Tadmor et al 2011 JOM 63 17). read less
Funding	Not available

Short KIM ID The unique KIM identifier code.	MO_763197941039_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_BonnyCastinTerentyev_2013_FeNiCr__MO_763197941039_000
DOI	10.25950/3e7879ea https://doi.org/10.25950/3e7879ea https://commons.datacite.org/doi.org/10.25950/3e7879ea
KIM Item Type Specifies whether this is a Portable Model (software implementation of an interatomic model); Portable Model with parameter file (parameter file to be read in by a Model Driver); Model Driver (software implementation of an interatomic model that reads in parameters).	Portable Model using Model Driver EAM_Dynamo__MD_120291908751_005
Driver	EAM_Dynamo__MD_120291908751_005
KIM API Version	2.0
Potential Type	eam

Verification Check Dashboard

(Click here to learn more about Verification Checks)

Grade	Name	Category	Brief Description	Full Results	Aux File(s)
P All elements claimed by model are supported in at least one of the tested configurations.	vc-species-supported-as-stated	mandatory	The model supports all species it claims to support; see full description.	Results	Files
P Periodic boundary conditions were correctly supported for all configurations that the model was able to compute.	vc-periodicity-support	mandatory	Periodic boundary conditions are handled correctly; see full description.	Results	Files
P Model energy has permutation symmetry for all configurations the model was able to compute.	vc-permutation-symmetry	mandatory	Total energy and forces are unchanged when swapping atoms of the same species; see full description.	Results	Files
B The letter grade B was assigned because the normalized error in the computation was 3.89866e-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: Ni

Species: Fe

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: Fe

Species: Cr

Species: Ni

Diamond Lattice Constant

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

Species: Fe

Species: Cr

Species: Ni

Dislocation Core Energies

This graph shows the dislocation core energy of a cubic crystal at zero temperature and pressure for a specific set of dislocation core cutoff radii. After obtaining the total energy of the system from conjugate gradient minimizations, non-singular, isotropic and anisotropic elasticity are applied to obtain the dislocation core energy for each of these supercells with different dipole distances. Graphs are generated for each species supported by the model.

(No matching species)

FCC Elastic Constants

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

Species: Ni

Species: Cr

Species: Fe

FCC Lattice Constant

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

Species: Cr

Species: Fe

Species: Ni

FCC Stacking Fault Energies

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

Species: Ni

FCC Surface Energies

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

Species: Ni

SC Lattice Constant

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

Species: Cr

Species: Fe

Species: Ni

Cubic Crystal Basic Properties Table

Species: Cr

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 Cr v004	view	10135
Cohesive energy versus lattice constant curve for bcc Fe v004	view	12486
Cohesive energy versus lattice constant curve for bcc Ni v004	view	24674
Cohesive energy versus lattice constant curve for diamond Cr v004	view	9876
Cohesive energy versus lattice constant curve for diamond Fe v004	view	10026
Cohesive energy versus lattice constant curve for diamond Ni v004	view	24749
Cohesive energy versus lattice constant curve for fcc Cr v004	view	11927
Cohesive energy versus lattice constant curve for fcc Fe v004	view	14946
Cohesive energy versus lattice constant curve for fcc Ni v004	view	14424
Cohesive energy versus lattice constant curve for sc Cr v004	view	11706
Cohesive energy versus lattice constant curve for sc Fe v004	view	9996
Cohesive energy versus lattice constant curve for sc Ni v004	view	22512

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	337035
Elastic constants for CrNi in AFLOW crystal prototype A2B_cF24_227_c_b at zero temperature and pressure v000	view	109611
Elastic constants for FeNi in AFLOW crystal prototype A2B_cF24_227_c_b at zero temperature and pressure v000	view	80568

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 Cr at zero temperature v006	view	1759
Elastic constants for bcc Fe at zero temperature v006	view	6686
Elastic constants for bcc Ni at zero temperature v006	view	5662
Elastic constants for fcc Cr at zero temperature v006	view	1631
Elastic constants for fcc Fe at zero temperature v006	view	2015
Elastic constants for fcc Ni at zero temperature v006	view	2111
Elastic constants for sc Cr at zero temperature v006	view	1823
Elastic constants for sc Fe at zero temperature v006	view	2047
Elastic constants for sc Ni at zero temperature v006	view	1951

ElasticConstantsHexagonal__TD_612503193866_004

Elastic constants for hexagonal crystals at zero temperature v004

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

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

Test	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Elastic constants for hcp Cr at zero temperature v004	view	1751
Elastic constants for hcp Fe at zero temperature v004	view	1783
Elastic constants for hcp Ni at zero temperature v004	view	2006

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	214361
Equilibrium crystal structure and energy for CrNi in AFLOW crystal prototype A2B_cF24_227_c_b v002	view	277991
Equilibrium crystal structure and energy for FeNi in AFLOW crystal prototype A2B_cF24_227_c_b v002	view	251561
Equilibrium crystal structure and energy for CrNi in AFLOW crystal prototype A3B_cF16_225_ac_b v002	view	121179
Equilibrium crystal structure and energy for FeNi in AFLOW crystal prototype A3B_cF16_225_ac_b v002	view	106452
Equilibrium crystal structure and energy for CrFe in AFLOW crystal prototype A3B_cP4_221_c_a v002	view	75829
Equilibrium crystal structure and energy for CrNi in AFLOW crystal prototype A3B_cP4_221_c_a v002	view	77226
Equilibrium crystal structure and energy for FeNi in AFLOW crystal prototype A3B_cP4_221_c_a v002	view	70749
Equilibrium crystal structure and energy for CrFe in AFLOW crystal prototype A3B_tI8_139_ad_b v002	view	56264
Equilibrium crystal structure and energy for FeNi in AFLOW crystal prototype A3B_tI8_139_ad_b v002	view	80025
Equilibrium crystal structure and energy for Cr in AFLOW crystal prototype A_cF4_225_a v002	view	58269
Equilibrium crystal structure and energy for Fe in AFLOW crystal prototype A_cF4_225_a v002	view	149744
Equilibrium crystal structure and energy for Ni in AFLOW crystal prototype A_cF4_225_a v002	view	72737
Equilibrium crystal structure and energy for Cr in AFLOW crystal prototype A_cI2_229_a v002	view	88271
Equilibrium crystal structure and energy for Fe in AFLOW crystal prototype A_cI2_229_a v002	view	51524
Equilibrium crystal structure and energy for Ni in AFLOW crystal prototype A_cI2_229_a v002	view	77228
Equilibrium crystal structure and energy for Cr in AFLOW crystal prototype A_cP8_223_ac v002	view	135314
Equilibrium crystal structure and energy for Cr in AFLOW crystal prototype A_hP2_194_c v002	view	45509
Equilibrium crystal structure and energy for Fe in AFLOW crystal prototype A_hP2_194_c v002	view	49094
Equilibrium crystal structure and energy for Ni in AFLOW crystal prototype A_hP2_194_c v002	view	54806
Equilibrium crystal structure and energy for Cr in AFLOW crystal prototype A_tP28_136_f2ij v002	view	219536
Equilibrium crystal structure and energy for Fe in AFLOW crystal prototype A_tP28_136_f2ij v002	view	68477
Equilibrium crystal structure and energy for CrFe in AFLOW crystal prototype AB2_cF24_227_a_d v002	view	300593
Equilibrium crystal structure and energy for CrNi in AFLOW crystal prototype AB2_cF24_227_a_d v002	view	217764
Equilibrium crystal structure and energy for FeNi in AFLOW crystal prototype AB2_cF24_227_a_d v002	view	252003
Equilibrium crystal structure and energy for CrFe in AFLOW crystal prototype AB3_cF16_225_a_bc v002	view	139732
Equilibrium crystal structure and energy for CrNi in AFLOW crystal prototype AB3_cF16_225_a_bc v002	view	130014
Equilibrium crystal structure and energy for FeNi in AFLOW crystal prototype AB3_cF16_225_a_bc v002	view	122431
Equilibrium crystal structure and energy for CrFe in AFLOW crystal prototype AB3_cP4_221_a_c v002	view	84884
Equilibrium crystal structure and energy for FeNi in AFLOW crystal prototype AB3_cP4_221_a_c v002	view	87314
Equilibrium crystal structure and energy for FeNi in AFLOW crystal prototype AB3_tI8_139_a_bd v002	view	46907
Equilibrium crystal structure and energy for FeNi in AFLOW crystal prototype AB_tP2_123_a_d v002	view	76639

GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle__TD_410381120771_003

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

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

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

Test	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Relaxed energy as a function of tilt angle for a 100 symmetric tilt grain boundary in bcc Fe v001	view	17596772
Relaxed energy as a function of tilt angle for a 110 symmetric tilt grain boundary in bcc Fe v001	view	33291649
Relaxed energy as a function of tilt angle for a 111 symmetric tilt grain boundary in bcc Fe v001	view	8247909
Relaxed energy as a function of tilt angle for a 112 symmetric tilt grain boundary in bcc Fe v001	view	69953804
Relaxed energy as a function of tilt angle for a 100 symmetric tilt grain boundary in fcc Fe v001	view	10892593
Relaxed energy as a function of tilt angle for a 100 symmetric tilt grain boundary in fcc Ni v001	view	6237863
Relaxed energy as a function of tilt angle for a 110 symmetric tilt grain boundary in fcc Fe v001	view	39669820
Relaxed energy as a function of tilt angle for a 110 symmetric tilt grain boundary in fcc Ni v001	view	18945976
Relaxed energy as a function of tilt angle for a 111 symmetric tilt grain boundary in fcc Fe v001	view	16544966
Relaxed energy as a function of tilt angle for a 111 symmetric tilt grain boundary in fcc Ni v001	view	18295968
Relaxed energy as a function of tilt angle for a 112 symmetric tilt grain boundary in fcc Fe v001	view	62995532
Relaxed energy as a function of tilt angle for a 112 symmetric tilt grain boundary in fcc Ni v001	view	65295997

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 Cr v007	view	2047
Equilibrium zero-temperature lattice constant for bcc Fe v007	view	1887
Equilibrium zero-temperature lattice constant for bcc Ni v007	view	2047
Equilibrium zero-temperature lattice constant for diamond Cr v007	view	3711
Equilibrium zero-temperature lattice constant for diamond Fe v007	view	4127
Equilibrium zero-temperature lattice constant for diamond Ni v007	view	3423
Equilibrium zero-temperature lattice constant for fcc Cr v007	view	4031
Equilibrium zero-temperature lattice constant for fcc Fe v007	view	4798
Equilibrium zero-temperature lattice constant for fcc Ni v007	view	3775
Equilibrium zero-temperature lattice constant for sc Cr v007	view	2335
Equilibrium zero-temperature lattice constant for sc Fe v007	view	2783
Equilibrium zero-temperature lattice constant for sc Ni v007	view	2111

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 Cr v005	view	21203
Equilibrium lattice constants for hcp Fe v005	view	23145
Equilibrium lattice constants for hcp Ni v005	view	22476

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	338737
Linear thermal expansion coefficient of bcc Fe at 293.15 K under a pressure of 0 MPa v002	view	295840
Linear thermal expansion coefficient of fcc Ni at 293.15 K under a pressure of 0 MPa v002	view	482738

PhononDispersionCurve__TD_530195868545_004

Phonon dispersion relations for an fcc lattice v004

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

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

Test	Test Results	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Phonon dispersion relations for fcc Ni v004		view	45168

StackingFaultFccCrystal__TD_228501831190_002

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

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

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

Test	Test Results	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Stacking and twinning fault energies for fcc Ni v002		view	6159962

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	40882
Broken-bond fit of high-symmetry surface energies in bcc Fe v004	view	29430
Broken-bond fit of high-symmetry surface energies in fcc Ni v004	view	26871

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	435981
Monovacancy formation energy and relaxation volume for bcc Fe	view	895814
Monovacancy formation energy and relaxation volume for fcc Ni	view	358385

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	3540263
Vacancy formation and migration energy for bcc Fe	view	3445660
Vacancy formation and migration energy for fcc Ni	view	2473870

Errors

ElasticConstantsCubic__TD_011862047401_006

Test	Error Categories	Link to Error page
Elastic constants for diamond Cr 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

EquilibriumCrystalStructure__TD_457028483760_000

Test	Error Categories	Link to Error page
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 Fe in AFLOW crystal prototype A_tP1_123_a v002	other	view

LatticeConstantCubicEnergy__TD_475411767977_006

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

No Driver

Verification Check	Error Categories	Link to Error page
MemoryLeak__VC_561022993723_004	other	view

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FeNiCr_Bonny_2013_ptDef.eam.alloy
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kimspec.edn

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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_BonnyCastinTerentyev_2013_FeNiCr__MO_763197941039_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

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