LAMMPS MEAM potential for Fe-C developed by Liyanage et al. (2014) v001

Laalitha S. I. Liyanage; Seong-Gon Kim; Jeff Houze; Sungho Kim; Mark A. Tschopp; Michael I. Baskes; Mark F. Horstemeyer

doi:10.25950/c339c239

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Sim_LAMMPS_MEAM_LiyanageKimHouze_2014_FeC__SM_652425777808_001

Interatomic potential for Carbon (C), Iron (Fe).
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Title A single sentence description.	LAMMPS MEAM potential for Fe-C developed by Liyanage et al. (2014) v001
Description	Structural, elastic, and thermal properties of cementite (Fe3C) were studied using a modified embedded atom method (MEAM) potential for iron-carbon (Fe-C) alloys. Previously developed Fe and C single-element potentials were used to develop a Fe-C alloy MEAM potential, using a statistics-based optimization scheme to reproduce structural and elastic properties of cementite, the interstitial energies of C in bcc Fe, and heat of formation of Fe-C alloys in L12 and B1 structures. The stability of cementite was investigated by molecular dynamics simulations at high temperatures. The nine single-crystal elastic constants for cementite were obtained by computing total energies for strained cells. Polycrystalline elastic moduli for cementite were calculated from the single-crystal elastic constants of cementite. The formation energies of (001), (010), and (100) surfaces of cementite were also calculated. The melting temperature and the variation of specific heat and volume with respect to temperature were investigated by performing a two-phase (solid/liquid) molecular dynamics simulation of cementite. The predictions of the potential are in good agreement with first-principles calculations and experiments. HISTORY: Changes in version 001: * Change ibar parameter in library file to be integer rather than float to avoid LAMMPS type check error
Species The supported atomic species.	C, Fe
Disclaimer A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.	None
Content Origin	NIST IPRP (https://www.ctcms.nist.gov/potentials/C.html#Fe-C)

Contributor	Daniel S. Karls
Maintainer	Daniel S. Karls
Developer	Laalitha S. I. Liyanage Seong-Gon Kim Jeff Houze Sungho Kim Mark A. Tschopp Michael I. Baskes Mark F. Horstemeyer
Published on KIM	2021
How to Cite	This Simulator Model originally published in [1] is archived in OpenKIM [2-4]. [1] Liyanage LSI, Kim S-G, Houze J, Kim S, Tschopp MA, Baskes MI, et al. Structural, elastic, and thermal properties of cementite (\mathrmFe_3C) calculated using a modified embedded atom method. Phys Rev B [Internet]. 2014Mar;89(9):094102. Available from: https://link.aps.org/doi/10.1103/PhysRevB.89.094102 doi:10.1103/PhysRevB.89.094102 — (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] Liyanage LSI, Kim S-G, Houze J, Kim S, Tschopp MA, Baskes MI, et al. LAMMPS MEAM potential for Fe-C developed by Liyanage et al. (2014) v001. OpenKIM; 2021. doi:10.25950/c339c239 [3] 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 [4] 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. 69 Citations (56 used) Show Model Used Show All Help us to determine which of the papers that cite this potential actually used it to perform calculations. If you know, click the . B. Tinh, N. Hoc, D. Vinh, T. D. Cuong, and N. Hien, “Thermodynamic and Elastic Properties of Interstitial Alloy FeC with BCC Structure at Zero Pressure,” Advances in Materials Science and Engineering. 2018. link Times cited: 10 Abstract: The analytic expressions for the thermodynamic and elastic q… read more Abstract: The analytic expressions for the thermodynamic and elastic quantities such as the mean nearest neighbor distance, the free energy, the isothermal compressibility, the thermal expansion coefficient, the heat capacities at constant volume and at constant pressure, the Young modulus, the bulk modulus, the rigidity modulus, and the elastic constants of binary interstitial alloy with body-centered cubic (BCC) structure, and the small concentration of interstitial atoms (below 5%) are derived by the statistical moment method. The theoretical results are applied to interstitial alloy FeC in the interval of temperature from 100 to 1000 K and in the interval of interstitial atom concentration from 0 to 5%. In special cases, we obtain the thermodynamic quantities of main metal Fe with BCC structure. Our calculated results for some thermodynamic and elastic quantities of main metal Fe and alloy FeC are compared with experiments. read less S. Soltani, J. Rottler, and C. Sinclair, “Carbon diffusion in concentrated Fe–C glasses,” Modelling and Simulation in Materials Science and Engineering. 2020. link Times cited: 0 Abstract: By combining atomistic simulations with a detailed analysis … read more Abstract: By combining atomistic simulations with a detailed analysis of individual atomic hops, we show that the diffusion of carbon in a binary Fe–C glass exhibits strong (anti-)correlations and is largely determined by the local environment. Higher local carbon concentrations lead to slower atomic mobility. Our results help explain the increasing stability of Fe–C (and, potentially, other similar metal–metalloid glasses) against crystallization with increasing solute concentration. read less L. Xiang, L. Liang, Y. Wang, Y. Chen, H. Wang, and L. Dai, “One-step annealing optimizes strength-ductility tradeoff in pearlitic steel wires,” Materials Science and Engineering: A. 2019. link Times cited: 21 R. Gao et al., “Carbon Permeation: The Prerequisite Elementary Step in Iron-Catalyzed Fischer–Tropsch Synthesis,” Catalysis Letters. 2019. link Times cited: 18 B. Kuhr and K. Aifantis, “The Formation and Evolution of Defects in Nanocrystalline Fe During Indentation: The Role of Twins in Pop‐Ins,” physica status solidi (b). 2018. link Times cited: 5 Abstract: Nanoindentation is a most common experimental tool used for … read more Abstract: Nanoindentation is a most common experimental tool used for obtaining information on the mechanical behavior of materials. This is done by qualitatively relating the occurrence of pop‐ins (in the load–displacement plots) to microstructural changes such as dislocation formation, fracture of surface oxides, or slip transmission. The present study takes a first approach in directly verifying the micro‐plasticity processes that give rise to such pop‐ins by performing molecular dynamics indentation simulations in BCC Fe‐nanocrystals with a Σ5 symmetric tilt boundary. The simulations allow to track the material behavior throughout the indentation process, and illustrate that each pop‐in is related to twin formation, twin growth, de‐twinning, dislocation nucleation and glide, or dislocation–grain boundary interactions. For the particular Σ5 boundary considered, it is found that the pop‐ins are most closely associated with twin formation. Although pop‐ins have been related to dislocation nucleation, a direct correlation between twinning and pop‐ins has not been shown before. Adding C segregants to the Fe sample, reduced the formation of twins after initial yielding, and allowed for dislocation activity to become the more dominant deformation mechanism. read less B. Chu, Y. Shi, and J. Samuel, “Mitigation of chemical wear by graphene platelets during diamond cutting of steel,” Carbon. 2016. link Times cited: 10 P. Ghosh et al., “Melting behavior of (Th,U)O2 and (Th,Pu)O2 mixed oxides,” Journal of Nuclear Materials. 2016. link Times cited: 30 H.-L. Chen, S. Ju, S. Wang, C. Pan, and C. Huang, “Size-Dependent Thermal Behaviors of 5-Fold Twinned Silver Nanowires: A Computational Study,” Journal of Physical Chemistry C. 2016. link Times cited: 9 Abstract: The melting behaviors of silver nanowires (AgNWs) were inves… read more Abstract: The melting behaviors of silver nanowires (AgNWs) were investigated by molecular dynamics (MD) simulations using the 2nn-modified embedded-atom method potential (2nn-MEAM) during a temperature elevation process from 0 to 1500 K. Four AgNWs with diameters of 1.6, 2.4, 4.8, and 10 nm were considered, and these nanowire structures with 5-fold twinned boundaries were constructed according to the experimental observations. The melting point of bulk Ag predicted by the two-phase method is about 1280 K, which is very close to the experimental result of 1234 K, indicating the 2nn-MEAM potential can accurately reflect the thermal behavior of Ag material. For AgNWs, the melting points will significantly decrease from 1250 to 790 K as the AgNW diameters decrease from 10 to 1.6 nm. According to the variations of surface atom square displacement (SD) profiles at different temperatures, it is found that the premelting behaviors could be efficiently investigated for all 5-fold twinned AgNWs before their melting temperat... read less H. Ghaffarian, A. Taheri, S. Ryu, and K. Kang, “Nanoindentation study of cementite size and temperature effects in nanocomposite pearlite: A molecular dynamics simulation,” Current Applied Physics. 2016. link Times cited: 19 M. M. Islam, C. Zou, A. V. van Duin, and S. Raman, “Interactions of hydrogen with the iron and iron carbide interfaces: a ReaxFF molecular dynamics study.,” Physical chemistry chemical physics : PCCP. 2016. link Times cited: 44 Abstract: Hydrogen embrittlement (HE) is a well-known material phenome… read more Abstract: Hydrogen embrittlement (HE) is a well-known material phenomenon that causes significant loss in the mechanical strength of structural iron and often leads to catastrophic failures. In order to provide a detailed atomistic description of HE we have used a reactive bond order potential to adequately describe the diffusion of hydrogen as well as its chemical interaction with other hydrogen atoms, defects, and the host metal. The currently published ReaxFF force field for Fe/C/H systems was originally developed to describe Fischer-Tropsch (FT) catalysis [C. Zou, A. C. T. van Duin and D. C. Sorescu, Top. Catal., 2012, 55, 391-401], and especially had been trained for surface formation energies, binding energies of small hydrocarbon radicals on different surfaces of iron and the barrier heights of surface reactions. We merged this force field with the latest ReaxFF carbon parameters [S. Goverapet Srinivasan, A. C. T. van Duin and P. Ganesh, J. Phys. Chem. A, 2015, 119, 1089-5639] and used the same training data set to refit the Fe/C interaction parameters. The present work is focused on evaluating the applicability of this reactive force field to describe material characteristics and study the role of defects and impurities in the bulk and at the precipitator interfaces. We study the interactions of hydrogen with pure and defective α-iron (ferrite), Fe3C (cementite), and ferrite-cementite interfaces with a vacancy cluster. We also investigate the growth of nanovoids in α-iron using a grand canonical Monte Carlo (GCMC) scheme. The calculated hydrogen diffusion coefficients for both ferrite and cementite phases predict a decrease in the work of separation with increasing hydrogen concentration at the ferrite-cementite interface, suggesting a hydrogen-induced decohesion behavior. Hydrogen accumulation at the interface was observed during molecular dynamics (MD) simulations, which is consistent with experimental findings. These results demonstrate the ability of the ReaxFF potential to elucidate various aspects of hydrogen embrittlement in α-iron and hydrogen interactions at a more complex metal/metal carbide interface. read less S. Risal et al., “Development of the RF-MEAM Interatomic Potential for the Fe-C System to Study the Temperature-Dependent Elastic Properties,” Materials. 2023. link Times cited: 0 Abstract: One of the major impediments to the computational investigat… read more Abstract: One of the major impediments to the computational investigation and design of complex alloys such as steel is the lack of effective and versatile interatomic potentials to perform large-scale calculations. In this study, we developed an RF-MEAM potential for the iron-carbon (Fe-C) system to predict the elastic properties at elevated temperatures. Several potentials were produced by fitting potential parameters to the various datasets containing forces, energies, and stress tensor data generated using density functional theory (DFT) calculations. The potentials were then evaluated using a two-step filter process. In the first step, the optimized RSME error function of the potential fitting code, MEAMfit, was used as the selection criterion. In the second step, molecular dynamics (MD) calculations were employed to calculate ground-state elastic properties of structures present in the training set of the data fitting process. The calculated single crystal and poly-crystalline elastic constants for various Fe-C structures were compared with the DFT and experimental results. The resulting best potential accurately predicted the ground state elastic properties of B1, cementite, and orthorhombic-Fe7C3 (O-Fe7C3), and also calculated the phonon spectra in good agreement with the DFT-calculated ones for cementite and O-Fe7C3. Furthermore, the potential was used to successfully predict the elastic properties of interstitial Fe-C alloys (FeC-0.2% and FeC-0.4%) and O-Fe7C3 at elevated temperatures. The results were in good agreement with the published literature. The successful prediction of elevated temperature properties of structures not included in data fitting validated the potential’s ability to model elevated-temperature elastic properties. read less F. Saidinik and H. Behnejad, “Comparing oxidation of aluminum by oxygen and ozone using reactive force field molecular dynamics simulations,” Journal of Nanoparticle Research. 2023. link Times cited: 0 J. Li et al., “Molecular Dynamics Simulation Study on the Influence of the Abrasive Flow Process on the Cutting of Iron-Carbon Alloys (α-Fe),” Micromachines. 2023. link Times cited: 1 Abstract: The plastic deformation behavior and microstructural changes… read more Abstract: The plastic deformation behavior and microstructural changes in workpieces during ultra-precision machining have piqued the interest of many researchers. In this study, a molecular dynamics simulation of nano-cutting iron-carbon alloy (α-Fe) is established to investigate the effects of the fluid medium and cutting angle on workpiece temperature, friction coefficient, workpiece surface morphology, and dislocation evolution by constructing a molecular model of C12H26 as a fluid medium in the liquid phase using an innovative combined atomic approach. It is demonstrated that the presence of the fluid phase reduces the machining temperature and the friction coefficient. The cutting angle has a significant impact on the formation of the workpiece’s surface profile and the manner in which the workpiece’s atoms are displaced. When the cutting angle is 0°, 5°, or 10°, the workpiece’s surface morphology flows to both sides in a 45° direction, and the height of atomic accumulation on the workpiece surface gradually decreases while the area of displacement changes increases. The depth of cut increases as the cutting angle increases, causing greater material damage, and the presence of a fluid medium reduces this behavior. A dislocation reaction network is formed by the presence of more single and double-branched structures within the workpiece during the cutting process. The presence of a fluid medium during large-angle cutting reduces the number of dislocations and the total dislocation length. The total length of dislocations inside the workpiece is shorter for small angles of cutting, but the effect of the fluid medium is not very pronounced. Therefore, small cutting angles and the presence of fluid media reduce the formation of defective structures within the workpiece and ensure the machining quality. read less 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 F. Xia, Y. Chen, D. Liang, and Z. He, “Tensile deformation behavior and generalized stacking fault energy surface of γ-Fe23C6 by atomistic modelling,” Vacuum. 2022. link Times cited: 1 C. Yin, C. Yang, Y.-zhong Wu, Y.-long Liang, and Z.-long Zhu, “Synergistic effect of cementite amorphization and oxidation on forming a nanocomposite self-lubricating surface during sliding,” Composites Part B: Engineering. 2022. link Times cited: 13 Y. Sun and H. Cao, “A new explanation of Rolling Contact Fatigue in bearing steels based on multiscale models,” Journal of Physics: Conference Series. 2022. link Times cited: 0 Abstract: Rolling Contact Fatigue (RCF) is harmful and inevitable to b… read more Abstract: Rolling Contact Fatigue (RCF) is harmful and inevitable to bearings and usually results in the initiation of subsurface damage. The root cause for this damage is the cumulative plastic deformation accentuated by carbides. This paper gives a new explanation of RCF based on multiscale models. The distribution and change law of subsurface shear stress in bearing steels was previously investigated by a finite element model. A two-phase atomic model of bcc-Fe and cementite was built. Ten alternating shear load cycles were designed to explore the mechanisms of the cyclic plastic accumulation when the atomic model was initially in the elastic, elastic- plastic and plastic stages, respectively. The results show that cyclic softening diversely occurs in all three types of stress responses. Severe cyclic shear deformation eventually leads to earlier cyclic softening and stress yield, which might be the micromechanism of plastic accumulation and RCF in bearing steels. read less X.-li Wang, Y. Zhao, G. Cheng, Y. Zhang, and T. A. Venkatesh, “Hydrogen adsorption in phase and grain boundaries of pearlitic steels and its effects on tensile strength,” MRS Advances. 2022. link Times cited: 1 Abstract: Molecular dynamic simulations are invoked to study hydrogen … read more Abstract: Molecular dynamic simulations are invoked to study hydrogen (H) adsorption as well as its effects on the strength of pearlitic steels. In particular, the effects of H on the strength of the cementite (Fe3C)–ferrite interphase and the ferrite–ferrite grain boundaries are investigated. It is observed that the thickness of the cementite phase and the ferrite grain boundary orientation influences H adsorption: the amount of adsorbed H atoms decreases linearly with the thickness of the cementite phase; the Σ3 ferrite grain boundaries with ~ 30° or 75° orientation trap the most H atoms. Upon comparing the tensile strength of atomic structures before and after the H adsorption, it is observed that the strength of the cementite–ferrite interface is increased after H adsorption. H adsorption and H cluster formation at or near the grain boundaries are observed to affect the strength and failure modes of the ferrite–ferrite grain boundaries. read less 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 S. S. Sarangi and A. Kanjarla, “An atomistic study of the influence of carbon on the core structure of screw dislocation in BCC Fe and its consequences on non-Schmid behavior,” Materials Today Communications. 2022. link Times cited: 4 R. Barik, A. Ghosh, M. B. Sk, S. Biswal, A. Dutta, and D. Chakrabarti, “Bridging microstructure and crystallography with the micromechanics of cleavage fracture in a lamellar pearlitic steel,” Acta Materialia. 2021. link Times cited: 12 H. Lamsaf et al., “Zn-Fe Flower-like nanoparticles growth by gas condensation,” Materials Letters. 2021. link Times cited: 3 K. Hyodo, S. Munetoh, and T. Tsuchiyama, “Empirical interatomic potential for Fe-C system using original Finnis-Sinclair potential function,” Computational Materials Science. 2020. link Times cited: 3 V. V. Hoang, N. T. T. Tran, N. H. Giang, and T. Q. Dong, “Two-dimensional FeC compound with square and triangle lattice structure – Molecular dynamics and DFT study,” Computational Materials Science. 2020. link Times cited: 4 C. Yin, X. Qin, S. Li, Y.-long Liang, Y.-C. Jiang, and H. Sun, “Amorphization induced by deformation at ferrite-cementite nanointerfaces in a tribolayer and its effect on self-lubricating,” Materials & Design. 2020. link Times cited: 8 X. Dai et al., “The application of molecular simulation in ash chemistry of coal,” Chinese Journal of Chemical Engineering. 2020. link Times cited: 5 M. Xing, A. Pathak, S. Sanyal, Q. Peng, X. Liu, and X. Wen, “Temperature-dependent surface free energy and the Wulff shape of iron and iron carbide nanoparticles: A molecular dynamics study,” Applied Surface Science. 2020. link Times cited: 13 N. Baishnab et al., “Role of generated free radicals in synthesis of amorphous hydrogenated boron carbide from orthocarborane using argon bombardment: a ReaxFF molecular dynamics study,” Materials Research Express. 2020. link Times cited: 0 Abstract: In this study, we modeled and analyzed a critical aspect of … read more Abstract: In this study, we modeled and analyzed a critical aspect of the synthesis process for a-BxC:Hy i.e. the argon bombardment from the ortho-carborane precursor. Utilizing the reactive molecular dynamics simulations, we identified and evaluated the formation of free radicals as a result of ion bombardment. We found that increasing kinetic energy of ions releases an increasing amount of hydrogen. Thus, hydrogen content in the product can be tuned by varying the ion energy. Overall, our approach allows for a better understanding of the mechanism of Ar bombardment and the role of radical species toward the formation of ortho-carborane network. read less K. Li et al., “Determination of the accuracy and reliability of molecular dynamics simulations in estimating the melting point of iron: Roles of interaction potentials and initial system configurations,” Journal of Molecular Liquids. 2019. link Times cited: 8 T. Wang, J. Du, and F. Liu, “Modeling Competitive Precipitations Among Iron Carbides During Low-Temperature Tempering of Martensitic Carbon Steel,” ChemRN: Metals & Alloys (Topic). 2019. link Times cited: 8 Abstract: Upon tempering of martensitic carbon steels, transition carb… read more Abstract: Upon tempering of martensitic carbon steels, transition carbides (TCs), as precipitated precursors that compete for available C atoms among multiple iron carbides, have tremendous influences on the microstructural evolution and the final properties of steels. Although two similar structures of TCs, i.e. the hexagonal e-Fe2C and the orthorhombic η-Fe2C, were successively identified, they still cannot be clearly distinguished experimentally, so far. It is timely to grasp the corresponding atomic-scale nature to predict the real structure of TCs. Based on the maximal entropy production principle and the atomic-scale computations, a Fokker-Planck type equation (FPE) following a modified multi-scale modeling framework, is solved for competitive precipitations among the potential iron carbides (including e-Fe2C, η-Fe2C and θ-Fe3C) during the low-temperature tempering of carbon steel. The obtained microstructural evolution path dominated by synergy of thermodynamics and kinetics indicates a precipitation sequence for TCs, i.e. e → η, which is further verified by the minimum energy path in terms of the solid-state nudged elastic band (SSNEB) method. On this basis, the potential hexagonal-orthorhombic transformation (HOT) of TCs is discussed, by which the probable structure of TCs can be accurately identified in experiment. The current modeling framework is expected to be a worthy paradigm for reference to predict the structural evolution of TCs in engineering materials. read less B. Kuhr and K. Aifantis, “Interpreting the inverse Hall-Petch relationship and capturing segregation hardening by measuring the grain boundary yield stress through MD indentation,” Materials Science and Engineering: A. 2019. link Times cited: 18 T. Shimokawa, T. Niiyama, M. Okabe, and J. Sawakoshi, “Interfacial-dislocation-controlled deformation and fracture in nanolayered composites: Toward higher ductility of drawn pearlite,” Acta Materialia. 2019. link Times cited: 33 H. Ghaffarian, A. Taheri, K. Kang, and S. Ryu, “Molecular Dynamics Simulation Study on the Effect of the Loading Direction on the Deformation Mechanism of Pearlite,” Multiscale Science and Engineering. 2019. link Times cited: 10 S. Brauer et al., “Stress-State, Temperature, and Strain Rate Dependence of Vintage ASTM A7 Steel,” Journal of Engineering Materials and Technology. 2018. link Times cited: 1 Abstract: The structure–property relationships of a vintage ASTM A7 st… read more Abstract: The structure–property relationships of a vintage ASTM A7 steel is quantified in terms of stress state, temperature, and strain rate dependence. The microstructural stereology revealed primary phases to be 15.8% ± 2.6% pearlitic and 84.2% ± 2.6 ferritic with grain sizes of 13.3 μm ± 3.1 μm and 36.5 μm ± 7.0 μm, respectively. Manganese particle volume fractions represented 0.38–1.53% of the bulk material. Mechanical testing revealed a stress state dependence that showed a maximum strength increase of 85% from torsion to tension and a strain rate dependence that showed a maximum strength increase of 38% from 10−1 to 103 s−1at 20% strain. In tension, a negative strain rate sensitivity (nSRS) was observed in the quasi-static rate regime yet was positive when traversing from the quasi-static rates to high strain rates. Also, the A7 steel exhibited a significant ductility reduction as the temperature increased from ambient to 573 K (300 °C), which is uncommon for metals. The literature argues that dynamic strain aging (DSA) can induce the negative strain rate sensitivity and ductility reduction upon a temperature increase. Finally, a tension/compression stress asymmetry arises in this A7 steel, which can play a significant role since bending is prevalent in this ubiquitous structural material. Torsional softening was also observed for this A7 steel. read less K. Lu et al., “Grain Boundary Plays a Key Role in Carbon Diffusion in Carbon Irons Revealed by a ReaxFF Study,” The Journal of Physical Chemistry C. 2018. link Times cited: 25 Abstract: Carbon diffusion is a critical process to the manufacture of… read more Abstract: Carbon diffusion is a critical process to the manufacture of many industry products, such as iron carbides, stainless steels, and carbon materials. Here we investigate carbon diffusion induced by tensile, screw dislocation, edge dislocation, and polycrystal boundary through reactive molecular dynamics simulations with ReaxFF potentials. The temperature enhances the dynamics and therefore the carbon diffusion. The pre-existing defects promote the carbon diffusion with a linear relationship between carbon diffusion barrier and strain as well as line defect concentrations. Furthermore, we also observed a linear relationship between the carbon diffusion barrier and the volume fractions of the polycrystalline boundary, indicating that the grain boundary mechanism is prominent in carbon diffusion in the carbon iron. read less M. Guziewski, S. Coleman, and C. Weinberger, “Interface energetics and structure of the pearlitic microstructure in steels: An atomistic and continuum investigation,” Acta Materialia. 2018. link Times cited: 13 T. Nguyen, K. Sato, and Y. Shibutani, “Development of Fe-C interatomic potential for carbon impurities in α-iron,” Computational Materials Science. 2018. link Times cited: 10 W. Guo et al., “Extremely hard amorphous-crystalline hybrid steel surface produced by deformation induced cementite amorphization,” Acta Materialia. 2018. link Times cited: 14 X. Chong, Y.-hua Jiang, and J. Feng, “Exploring the intrinsic ductile metastable Fe-C compounds: Complex chemical bonds, anisotropic elasticity and variable thermal expansion,” Journal of Alloys and Compounds. 2018. link Times cited: 27 J. Kim, H. Ghaffarian, S. Ryu, and K. Kang, “The effect of the misfit dislocation on the in-plane shear response of the ferrite/cementite interface,” Computational Materials Science. 2018. link Times cited: 8 M. Tschopp, B. Rinderspacher, S. Nouranian, M. Baskes, S. Gwaltney, and M. Horstemeyer, “Quantifying Parameter Sensitivity and Uncertainty for Interatomic Potential Design: Application to Saturated Hydrocarbons,” ASCE-ASME Journal of Risk and Uncertainty in Engineering Systems, Part B: Mechanical Engineering. 2018. link Times cited: 8 M. Guziewski, S. Coleman, and C. Weinberger, “Atomistic investigation into the mechanical properties of the ferrite-cementite interface: The Bagaryatskii orientation,” Acta Materialia. 2018. link Times cited: 28 K. Saitoh, K. Yoshida, K. Oda, T. Sato, M. Takuma, and Y. Takahashi, “Molecular dynamics study on nano-sized wiredrawing: possible atomistic process and application to pearlitic steel wire,” IOP Conference Series: Materials Science and Engineering. 2018. link Times cited: 2 Abstract: The process of nano-sized wiredrawing is investigated by usi… read more Abstract: The process of nano-sized wiredrawing is investigated by using molecular dynamics (MD) simulation in this study. The authors have constructed novel computation models of wiredrawing, in which a single wire of just a several nanometers in diameter is smoothly drawn through a perfectly rigid die together with lubrication mechanism and is forced to be shaped into thinner one. Interatomic potentials used in MD simulation is a conventional pairwise type useable for iron-carbon binary system (for pearlitic steel). For MD model of pearlite steel wire, it is recognized that ferrite-cementite interface effectively offers high-speed diffusion path for carbon atoms from cementite side to ferrite side (elementary mechanism of cementite decomposition). As conclusion, we showed by using atomistic simulation that nano-sized wiredrawing process is theoretically quite possible. read less S. Lee, J. Lee, B. Ryu, and S. Ryu, “A micromechanics-based analytical solution for the effective thermal conductivity of composites with orthotropic matrices and interfacial thermal resistance,” Scientific Reports. 2017. link Times cited: 30 P. Ghosh, K. Ali, A. Vineet, A. Voleti, and A. Arya, “Study of structural, mechanical and thermal properties of θ-Fe3C, o-Fe7C3 and h-Fe7C3 phases using molecular dynamics simulations,” Journal of Alloys and Compounds. 2017. link Times cited: 12 J. Herbst and L. Hector, “A computational quest for Nd2Fe14B-type Ce and Nd phases,” Journal of Alloys and Compounds. 2017. link Times cited: 13 A. Dmitriev and A. Nikonov, “Molecular dynamics study of sliding mechanisms of carbon in the amorphous-like state.” 2016. link Times cited: 1 Abstract: In the paper, simulation of the treatment of two crystals wi… read more Abstract: In the paper, simulation of the treatment of two crystals with an amorphous interlayer is carried out using the method of molecular dynamics. We study two different configurations, namely, two α-Fe crystallites with an amorphous carbon layer between them and two diamond crystallites with an amorphous carbon interlayer. The simulation result has revealed several processes realized in the contact area as a result of shear loading. Depending on the material of the crystal, we observe either sliding along the interface between the crystal and the amorphous layer or deformation inside the amorphous layer. We compare the time dependencies of resistance forces for the studied samples. Both samples with a carbon interlayer show stable mean values of resistance force. In case of a sample with iron crystallites, resistance is very low and there are no oscillations. Thus, an amorphous carbon interlayer can be a solid lubricant with very low friction characteristics. read less M. Guziewski, S. Coleman, and C. Weinberger, “Atomistic investigation into the atomic structure and energetics of the ferrite-cementite interface: The Bagaryatskii orientation,” Acta Materialia. 2016. link Times cited: 34 J. Kim, K. Kang, and S. Ryu, “Characterization of the misfit dislocations at the ferrite/cementite interface in pearlitic steel: An atomistic simulation study,” International Journal of Plasticity. 2016. link Times cited: 36 G. A. Nematollahi, B. Grabowski, D. Raabe, and J. Neugebauer, “Multiscale description of carbon-supersaturated ferrite in severely drawn pearlitic wires,” Acta Materialia. 2016. link Times cited: 37 H. Göhring, A. Leineweber, and E. Mittemeijer, “A thermodynamic model for non-stoichiometric cementite; the Fe–C phase diagram,” Calphad-computer Coupling of Phase Diagrams and Thermochemistry. 2016. link Times cited: 14 S. Groh, “Mechanical, thermal, and physical properties of Mg-Ca compounds in the framework of the modified embedded-atom method.,” Journal of the mechanical behavior of biomedical materials. 2015. link Times cited: 16 H. Ghaffarian, A. Taheri, K. Kang, and S. Ryu, “Molecular dynamics simulation study of the effect of temperature and grain size on the deformation behavior of polycrystalline cementite,” Scripta Materialia. 2015. link Times cited: 25 S. M. Zamzamian, S. Feghhi, and M. Samadfam, “Theoretical and computational investigation on the radiation-induced point defects in cementite: Picosecond timescale,” Journal of Nuclear Materials. 2021. link Times cited: 1 R. Jones, C. Weinberger, S. Coleman, and G. Tucker, “Introduction to Atomistic Simulation Methods.” 2016. link Times cited: 1 A. Rajabpour, L. Seidabadi, and M. Soltanpour, “Calculating the Bulk Modulus of Iron and Steel Using Equilibrium Molecular Dynamics Simulation,” Procedia Materials Science. 2015. link Times cited: 18 J. Kim, H. Ghaffarian, and K. Kang, “The lattice dislocation trapping mechanism at the ferrite/cementite interface in the Isaichev orientation relationship,” Scientific Reports. 2021. link Times cited: 5 X. W. Zhou, M. E. Foster, J. Ronevich, and C. S. Marchi, “Review and construction of interatomic potentials for molecular dynamics studies of hydrogen embrittlement in Fe─C based steels,” Journal of Computational Chemistry. 2020. link Times cited: 7 Abstract: Reducing hydrogen embrittlement in the low‐cost Fe─C based s… read more Abstract: Reducing hydrogen embrittlement in the low‐cost Fe─C based steels have the potential to significantly impact the development of hydrogen energy technologies. Molecular dynamics studies of hydrogen interactions with Fe─C steels provide fundamental information about the behavior of hydrogen at microstructural length scales, although such studies have not been performed due to the lack of an Fe─C─H ternary interatomic potential. In this work, the literature on interatomic potentials related to the Fe─C─H systems are reviewed with the aim of constructing an Fe─C─H potential from the published binary potentials. We found that Fe─C, Fe─H, and C─H bond order potentials exist and can be combined to construct an Fe─C─H ternary potential. Therefore, we constructed two such Fe─C─H potentials and demonstrate that these ternary potentials can reasonably capture hydrogen effects on deformation characteristics and deformation mechanisms for a variety of microstructural variations of the Fe─C steels, including martensite that results from γ to α phase transformation, and pearlite that results from the eutectic formation of the Fe3C cementite compound. read less I. A. Alhafez and H. Urbassek, “Influence of tip adhesion on nanoindentation and scratching,” Modelling and Simulation in Materials Science and Engineering. 2019. link Times cited: 9 Abstract: Using molecular dynamics simulation, we study the influence … read more Abstract: Using molecular dynamics simulation, we study the influence of tip adhesion on nanoindentation and scratching. By using a model pair potential between tip atoms and substrate atoms, we can arbitrarily change the adhesion strength. For the prototypical case of a diamond tip and a bcc Fe substrate, we find that with increasing adhesion strength, the indentation hardness and also the normal hardness during scratching decreases. Even more pronounced is a strong increase of the transverse force and hence of the friction coefficient during scratching. The indent pit becomes atomically rough, and the pileup produced during scratch increases with increasing adhesion strength. On the other hand, the length of the dislocations produced and the spatial extent of the plastic zone shrinks. read less H. N. Đức, H. Q. Nguyen, and C. Tran, “STUDY ON ELASTIC DEFORMATION OF INTERSTITIAL ALLOY FeCWITH BCC STRUCTURE UNDER PRESSURE,” VNU Journal of Science: Mathematics - Physics. 2019. link Times cited: 5 Abstract: The analytic expressions of the free energy, the mean neares… read more Abstract: The analytic expressions of the free energy, the mean nearest neighbor distance between two atoms, the elastic moduli such as the Young modulus E, the bulk modulus K, the rigidity modulus G and the elastic constants C11, C12, C44 for interstitial alloy AB with BCC structure under pressure are derived from the statistical moment method. The elastic deformations of main metal A is special case of elastic deformation for interstitial alloy AB. The theoretical results are applied to alloy FeC under pressure. The numerical results for this alloy are compared with the numerical results for main metal Fe and experiments. read less J. Meiser and H. Urbassek, “Ferrite-to-Austenite and Austenite-to-Martensite Phase Transformations in the Vicinity of a Cementite Particle: A Molecular Dynamics Approach,” Metals. 2018. link Times cited: 11 Abstract: We used classical molecular dynamics simulation to study the… read more Abstract: We used classical molecular dynamics simulation to study the ferrite–austenite phase transformation of iron in the vicinity of a phase boundary to cementite. When heating a ferrite–cementite bicrystal, we found that the austenitic transformation starts to nucleate at the phase boundary. Due to the variants nucleated, an extended poly-crystalline microstructure is established in the transformed phase. When cooling a high-temperature austenite–cementite bicrystal, the martensitic transformation is induced; the new phase again nucleates at the phase boundary obeying the Kurdjumov–Sachs orientation relations, resulting in a twinned microstructure. read less H. Wang, X. Zhang, D. Yan, C. Somsen, and G. Eggeler, “Interface dominated cooperative nanoprecipitation in interstitial alloys,” Nature Communications. 2018. link Times cited: 10 J. J. Moller et al., “110 planar faults in strained bcc metals: Origins and implications of a commonly observed artifact of classical potentials,” Physical Review Materials. 2018. link Times cited: 18 Abstract: Large-scale atomistic simulations with classical potentials … read more Abstract: Large-scale atomistic simulations with classical potentials can provide valuable insights into microscopic deformation mechanisms and defect-defect interactions in materials. Unfortunately, these assets often come with the uncertainty of whether the observed mechanisms are based on realistic physical phenomena or whether they are artifacts of the employed material models. One such example is the often reported occurrence of stable planar faults (PFs) in body-centered cubic (bcc) metals subjected to high strains, e.g., at crack tips or in strained nano-objects. In this paper, we study the strain dependence of the generalized stacking fault energy (GSFE) of {110} planes in various bcc metals with material models of increasing sophistication, i.e., (modified) embedded atom method, angular-dependent, Tersoff, and bond-order potentials as well as density functional theory. We show that under applied tensile strains the GSFE curves of many classical potentials exhibit a local minimum which gives rise to the formation of stable PFs. These PFs do not appear when more sophisticated material models are used and have thus to be regarded as artifacts of the potentials. We demonstrate that the local GSFE minimum is not formed for reasons of symmetry and we recommend including the determination of the strain-dependent (110) GSFE as a benchmark for newly developed potentials. read less M. Melnykov and R. Davidchack, “Characterization of melting properties of several Fe-C model potentials,” Computational Materials Science. 2018. link Times cited: 8 K. Lu et al., “Development of a reactive force field for the Fe-C interaction to investigate the carburization of iron.,” Physical chemistry chemical physics : PCCP. 2018. link Times cited: 11 Abstract: The approach of molecular dynamics with Reactive Force Field… read more Abstract: The approach of molecular dynamics with Reactive Force Field (ReaxFF) is a promising way to investigate the carburization of iron which is pivotal in the preparation of desired iron-based materials and catalysts. However, it is a challenge to develop a reliable ReaxFF to describe the Fe-C interaction, especially when it involves bond rearrangement. In this work, we develop an exclusive set of Reactive Force Field (ReaxFF) parameters, denoted RPOIC-2017, to describe the diffusion behavior of carbon atoms in the α-Fe system. It inherited some partial parameters in 2012 (ReaxFF-2012) which are suitable for hydrogen adsorption and dissociation. This set of parameters is trained against data from first-principles calculations, including the equations of state of α-Fe, the crystal constant of Fe3C and Fe4C, a variety of periodic surface structures with varying carbon coverages, as well as the barriers of carbon diffusion in the α-Fe bulk and on diverse surfaces. The success in predicting the carbon diffusion coefficient and the diffusion barrier using the developed RPOIC-2017 potential demonstrates that the performance is superior to that of the traditional MEAM potential. The new ReaxFF for the Fe-C interaction developed in this work is not only essential for the design of novel iron based materials, but could also help understand atomic arrangements and the interfacial structure of iron carbides. read less Z. He, H. He, R. Ding, B. Pan, and J. Chen, “The formation of H bubbles at small-angle tilt grain boundaries in W films.,” Physical chemistry chemical physics : PCCP. 2016. link Times cited: 4 Abstract: The accumulation of H at the small-angle tilt grain boundary… read more Abstract: The accumulation of H at the small-angle tilt grain boundary (GB) in the W(001) surface is investigated, on the basis of the first-principles calculations. By exploring the solution and diffusion behaviors of H at the GB, we find that the small-angle GB can capture the H atoms nearby, serving as a nucleation site of H bubbles. With the increasing number of trapped H atoms, the GB expands gradually, and the GBs can be unripped with an areal density of H up to 5.0 × 1015 H atoms per cm2, leading to the formation of H bubbles. Moreover, H2 molecules are observed, when the areal density of H atoms in GB is over 6.6 × 1015 atoms per cm2. According to our calculations, we propose a possible formation mechanism of H bubbles observed in the experiment, which is valuable for improving the service performance of W as a plasma-facing material in nuclear fusion reactors. read less J.-ping Yang, J. Chen, W. Li, P. Han, and L.-na Guo, “First-principles study on electronic structure, magnetic and dielectric properties of Cr-doped Fe3C,” Journal of Central South University. 2016. link Times cited: 5 J. Janssen, N. Gunkelmann, and H. Urbassek, “Influence of C concentration on elastic moduli of α′-Fe1-xCx alloys,” Philosophical Magazine. 2016. link Times cited: 9 Abstract: The elastic constants of tetragonally distorted - crystallit… read more Abstract: The elastic constants of tetragonally distorted - crystallites are calculated for several available interatomic interaction potentials. Besides embedded-atom-method-type potentials also a simple pair potential, modified embedded-atom-method and bond-order potentials are investigated. Care is taken to minimise the crystal structure properly in the presence of the C interstitials; we verify that the influence of statistics, i.e. the randomness of the C positions in the lattice, affects the elastic properties only little, as long as C is not allowed to cluster. We find that both sign and order of magnitude of the tetragonal elastic constants vary strongly between the predictions of the available potentials. Recent experimental data are available for the orientation-averaged elastic moduli; in contrast to the tetragonal constants, they feature only a mild dependence on C content. The experimental data are well reproduced by several of the potentials studied here. Existing deviations between experiment and predictions are discussed. read less M. Basire, J. Soudan, and C. Angelie, “Nanothermodynamics of large iron clusters by means of a flat histogram Monte Carlo method.,” The Journal of chemical physics. 2014. link Times cited: 2 Abstract: The thermodynamics of iron clusters of various sizes, from 7… read more Abstract: The thermodynamics of iron clusters of various sizes, from 76 to 2452 atoms, typical of the catalyst particles used for carbon nanotubes growth, has been explored by a flat histogram Monte Carlo (MC) algorithm (called the σ-mapping), developed by Soudan et al. [J. Chem. Phys. 135, 144109 (2011), Paper I]. This method provides the classical density of states, gp(Ep) in the configurational space, in terms of the potential energy of the system, with good and well controlled convergence properties, particularly in the melting phase transition zone which is of interest in this work. To describe the system, an iron potential has been implemented, called "corrected EAM" (cEAM), which approximates the MEAM potential of Lee et al. [Phys. Rev. B 64, 184102 (2001)] with an accuracy better than 3 meV/at, and a five times larger computational speed. The main simplification concerns the angular dependence of the potential, with a small impact on accuracy, while the screening coefficients S(ij) are exactly computed with a fast algorithm. With this potential, ergodic explorations of the clusters can be performed efficiently in a reasonable computing time, at least in the upper half of the solid zone and above. Problems of ergodicity exist in the lower half of the solid zone but routes to overcome them are discussed. The solid-liquid (melting) phase transition temperature T(m) is plotted in terms of the cluster atom number N(at). The standard N(at)(-1/3) linear dependence (Pawlow law) is observed for N(at) >300, allowing an extrapolation up to the bulk metal at 1940 ±50 K. For N(at) <150, a strong divergence is observed compared to the Pawlow law. The melting transition, which begins at the surface, is stated by a Lindemann-Berry index and an atomic density analysis. Several new features are obtained for the thermodynamics of cEAM clusters, compared to the Rydberg pair potential clusters studied in Paper I. read less
Funding	Not available

Short KIM ID The unique KIM identifier code.	SM_652425777808_001
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.	Sim_LAMMPS_MEAM_LiyanageKimHouze_2014_FeC__SM_652425777808_001
DOI	10.25950/c339c239 https://doi.org/10.25950/c339c239 https://commons.datacite.org/doi.org/10.25950/c339c239
KIM Item Type	Simulator Model
KIM API Version	2.2
Simulator Name The name of the simulator as defined in kimspec.edn.	LAMMPS
Potential Type	meam
Simulator Potential	meam
Run Compatibility	portable-models

Previous Version	Sim_LAMMPS_MEAM_LiyanageKimHouze_2014_FeC__SM_652425777808_000

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
A The letter grade A was assigned because the normalized error in the computation was 4.48796e-09 compared with a machine precision of 2.22045e-16. The letter grade was based on 'score=log10(error/eps)', with ranges A=[0, 7.5], B=(7.5, 10.0], C=(10.0, 12.5], D=(12.5, 15.0), F>15.0. 'A' is the best grade, and 'F' indicates failure.	vc-forces-numerical-derivative	consistency	Forces computed by the model agree with numerical derivatives of the energy; see full description.	Results	Files
F The model is C^0 continuous. This means that the model has continuous energy, but a discontinuous first derivative.	vc-dimer-continuity-c1	informational	The energy versus separation relation of a pair of atoms is C1 continuous (i.e. the function and its first derivative are continuous); see full description.	Results	Files
P Model energy and forces are invariant with respect to rigid-body motion (translation and rotation) for all configurations the model was able to compute.	vc-objectivity	informational	Total energy is unchanged and forces transform correctly under rigid-body translation and rotation; see full description.	Results	Files
P Model energy has inversion symmetry for all configurations the model was able to compute.	vc-inversion-symmetry	informational	Total energy is unchanged and forces change sign when inverting a configuration through the origin; see full description.	Results	Files
N/A Unable to perform verification check due to an error.	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
N/A Thread safety can only be checked for KIM Models.	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

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

Species: Fe

Species: C

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.

(No matching species)

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: C

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.

(No matching species)

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: C

Species: Fe

FCC Stacking Fault Energies

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

(No matching species)

FCC Surface Energies

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

(No matching species)

SC Lattice Constant

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

Species: C

Species: Fe

Cubic Crystal Basic Properties Table

Species: C

Species: Fe

Tests

ElasticConstantsCrystal__TD_034002468289_001

Elastic constants for arbitrary crystals at zero temperature and pressure v001

Creators:
Contributor: ilia
Publication Year: 2025
DOI: https://doi.org/10.25950/922d328f

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 CFe in AFLOW crystal prototype A2B5_mC28_15_f_e2f at zero temperature and pressure v001	view	2087835
Elastic constants for CFe in AFLOW crystal prototype A3B7_hP20_186_c_b2c at zero temperature and pressure v001	view	1638120
Elastic constants for CFe in AFLOW crystal prototype AB2_hP3_191_a_c at zero temperature and pressure v001	view	672830
Elastic constants for CFe in AFLOW crystal prototype AB3_tI32_82_g_3g at zero temperature and pressure v001	view	6773950
Elastic constants for CFe in AFLOW crystal prototype AB4_cP5_215_a_e at zero temperature and pressure v001	view	1190964
Elastic constants for CFe in AFLOW crystal prototype AB4_mP10_11_e_4e at zero temperature and pressure v001	view	2256298
Elastic constants for CFe in AFLOW crystal prototype AB4_tI10_87_a_h at zero temperature and pressure v001	view	1377120

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 CFe in AFLOW crystal prototype A6B23_cF116_225_e_acfh v002	view	1917446
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR10_166_5c v002	view	58755
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR14_166_7c v002	view	142088
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR2_166_c v002	view	39008
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR4_166_2c v002	view	65375
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR60_166_2h4i v002	view	1374756
Equilibrium crystal structure and energy for CFe in AFLOW crystal prototype AB2_oP12_62_c_2c v002	view	87535
Equilibrium crystal structure and energy for CFe in AFLOW crystal prototype AB3_hP8_182_c_g v002	view	79216
Equilibrium crystal structure and energy for CFe in AFLOW crystal prototype AB3_oP16_62_c_cd v002	view	114107

EquilibriumCrystalStructure__TD_457028483760_003

Equilibrium structure and energy for a crystal structure at zero temperature and pressure v003

Creators:
Contributor: ilia
Publication Year: 2025
DOI: https://doi.org/10.25950/866c7cfa

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

Test	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Equilibrium crystal structure and energy for CFe in AFLOW crystal prototype A2B5_mC28_15_f_e2f v003	view	1037599
Equilibrium crystal structure and energy for CFe in AFLOW crystal prototype A3B7_hP20_186_c_b2c v003	view	403507
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cF16_227_c v003	view	563040
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cF240_202_h2i v003	view	9152040
Equilibrium crystal structure and energy for Fe in AFLOW crystal prototype A_cF4_225_a v003	view	449928
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cF8_227_a v003	view	485220
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cI16_206_c v003	view	252397
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cI16_229_f v003	view	241380
Equilibrium crystal structure and energy for Fe in AFLOW crystal prototype A_cI2_229_a v003	view	147586
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cI8_214_a v003	view	157429
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cP1_221_a v003	view	137257
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cP20_221_gj v003	view	484800
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP12_194_bc2f v003	view	687560
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP12_194_e2f v003	view	308340
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP16_194_e3f v003	view	767160
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP2_191_c v003	view	293410
Equilibrium crystal structure and energy for Fe in AFLOW crystal prototype A_hP2_194_c v003	view	183441
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP4_194_bc v003	view	233340
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP4_194_f v003	view	260220
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP8_194_ef v003	view	292440
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_mC16_12_4i v003	view	353760
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oC16_65_mn v003	view	614460
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oC16_65_pq v003	view	318360
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oC8_65_gh v003	view	309060
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oI120_71_lmn6o v003	view	2782443
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oP16_62_4c v003	view	604137
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_tI8_139_h v003	view	160285
Equilibrium crystal structure and energy for Fe in AFLOW crystal prototype A_tP28_136_f2ij v003	view	650254
Equilibrium crystal structure and energy for CFe in AFLOW crystal prototype AB2_hP3_191_a_c v003	view	142239
Equilibrium crystal structure and energy for CFe in AFLOW crystal prototype AB3_tI32_82_g_3g v003	view	376408
Equilibrium crystal structure and energy for CFe in AFLOW crystal prototype AB4_cP5_215_a_e v003	view	155546
Equilibrium crystal structure and energy for CFe in AFLOW crystal prototype AB4_mP10_11_e_4e v003	view	262848
Equilibrium crystal structure and energy for CFe in AFLOW crystal prototype AB4_tI10_87_a_h v003	view	199597

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 C v007	view	22675
Equilibrium zero-temperature lattice constant for bcc Fe v007	view	22160
Equilibrium zero-temperature lattice constant for diamond C v007	view	29669
Equilibrium zero-temperature lattice constant for diamond Fe v007	view	28049
Equilibrium zero-temperature lattice constant for fcc C v007	view	29448
Equilibrium zero-temperature lattice constant for fcc Fe v007	view	26283
Equilibrium zero-temperature lattice constant for sc C v007	view	25620
Equilibrium zero-temperature lattice constant for sc Fe v007	view	18847

LatticeConstantHexagonalEnergy__TD_942334626465_005

Equilibrium lattice constants for hexagonal bulk structures at zero temperature and pressure v005

Creators: Daniel S. Karls and Junhao Li
Contributor: karls
Publication Year: 2019
DOI: https://doi.org/10.25950/c339ca32

Calculates lattice constant of hexagonal bulk structures at zero temperature and pressure by using simplex minimization to minimize the potential energy.

Test	Test Results	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Equilibrium lattice constants for hcp C v005		view	186554
Equilibrium lattice constants for hcp Fe v005		view	187291

Errors

EquilibriumCrystalStructure__TD_457028483760_000

Test	Error Categories	Link to Error page
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP12_194_bc2f v000	other	view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP2_191_c v000	other	view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR60_166_2h4i v000	other	view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_mC16_12_4i v000	other	view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oC16_65_pq v000	other	view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oC8_65_gh v000	other	view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_tI8_139_h v000	other	view

EquilibriumCrystalStructure__TD_457028483760_002

Test	Error Categories	Link to Error page
Equilibrium crystal structure and energy for CFe in AFLOW crystal prototype AB2_oP6_58_a_g v002	other	view

EquilibriumCrystalStructure__TD_457028483760_003

Test	Error Categories	Link to Error page
Equilibrium crystal structure and energy for CFe in AFLOW crystal prototype A2B5_aP28_2_4i_10i v003	other	view
Equilibrium crystal structure and energy for CFe in AFLOW crystal prototype A2B5_mC28_15_f_e2f v003	other	view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oC8_67_m v003	other	view
Equilibrium crystal structure and energy for Fe in AFLOW crystal prototype A_tP1_123_a v003	other	view

LatticeConstant2DHexagonalEnergy__TD_034540307932_002

Test	Error Categories	Link to Error page
Cohesive energy and equilibrium lattice constant of graphene v002	other	view

LatticeConstantCubicEnergy__TD_475411767977_007

Test	Error Categories	Link to Error page
Equilibrium zero-temperature lattice constant for bcc C v007	other	view
Equilibrium zero-temperature lattice constant for bcc Fe v007	other	view
Equilibrium zero-temperature lattice constant for diamond C v007	other	view
Equilibrium zero-temperature lattice constant for diamond Fe v007	other	view
Equilibrium zero-temperature lattice constant for fcc C v007	other	view
Equilibrium zero-temperature lattice constant for fcc Fe v007	other	view
Equilibrium zero-temperature lattice constant for sc C v007	other	view
Equilibrium zero-temperature lattice constant for sc Fe v007	other	view

LatticeConstantHexagonalEnergy__TD_942334626465_005

Test	Error Categories	Link to Error page
Equilibrium lattice constants for hcp C v005	other	view
Equilibrium lattice constants for hcp Fe v005	other	view

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Verification Check	Error Categories	Link to Error page
MemoryLeak__VC_561022993723_004	other	view
PeriodicitySupport__VC_895061507745_004	other	view

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Fe3C_Liyanage_2014.meam
Fe3C_library_Liyanage_2014.meam
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Sim_LAMMPS_MEAM_LiyanageKimHouze_2014_FeC__SM_652425777808_001

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BCC Lattice Constant

Cohesive Energy Graph

Diamond Lattice Constant

Dislocation Core Energies

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FCC Lattice Constant

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FCC Surface Energies

SC Lattice Constant

Cubic Crystal Basic Properties Table

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