MEAM Potential for the Co-Al system developed by Dong et al. (2012) v002

Wei-Ping Dong; Hyun-Kyu Kim; Won-Seok Ko; Byeong-Moon Lee; Byeong-Joo Lee

doi:10.25950/5b46e82b

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MEAM_LAMMPS_DongKimKo_2012_CoAl__MO_099716416216_002

Interatomic potential for Aluminum (Al), Cobalt (Co).
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Title A single sentence description.	MEAM Potential for the Co-Al system developed by Dong et al. (2012) v002
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.	Interatomic potentials for pure Co and the Co–Al binary system have been developed based on the second nearest-neighbor modified embedded-atom method (2NN MEAM) potential formalism. The potentials can describe various fundamental physical properties of the relevant materials in good agreement with experimental information. The potential is utilized to an atomistic computation of interfacial properties between fcc-Co (γ) and Co3Al (γ′) phases.
Species The supported atomic species.	Al, Co
Disclaimer A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.	None
Content Origin	http://cmse.postech.ac.kr/home_2nnmeam

Contributor	Jaemin Wang
Maintainer	Jaemin Wang
Developer	Wei-Ping Dong Hyun-Kyu Kim Won-Seok Ko Byeong-Moon Lee Byeong-Joo Lee
Published on KIM	2023
How to Cite	This Model originally published in [1] is archived in OpenKIM [2-5]. [1] Dong W-P, Kim H-K, Ko W-S, Lee B-M, Lee B-J. Atomistic modeling of pure Co and Co–Al system. Calphad. 2012;38:7–16. doi:10.1016/j.calphad.2012.04.001 — (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] Dong W-P, Kim H-K, Ko W-S, Lee B-M, Lee B-J. MEAM Potential for the Co-Al system developed by Dong et al. (2012) v002. OpenKIM; 2023. doi:10.25950/5b46e82b [3] Afshar Y, Hütter S, Rudd RE, Stukowski A, Tipton WW, Trinkle DR, et al. The modified embedded atom method (MEAM) potential v002. OpenKIM; 2023. doi:10.25950/ee5eba52 [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. 41 Citations (30 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 . C. Zhang, S. Huang, J. Shen, and N. Chen, “Atomistic modeling of Co–Al compounds,” Journal of Materials Research. 2013. link Times cited: 2 Abstract: The structural properties, the formation enthalpies, and the… read more Abstract: The structural properties, the formation enthalpies, and the mechanical properties of Co–Al compounds (CoAl, CoAl_3, Co_3Al, Co_2Al_5, Co_2Al_9, and Co_4Al_13) are studied by using Chen’s lattice inversion embedded-atom method. The potential is transferable and therefore does well for studying different Co–Al compounds. The calculated lattice parameters and cohesive energies are consistent with the experimental and theoretical results. The formation enthalpies of all the Co–Al compounds are negative; therefore, the chemical bonding between Co and Al atoms increases the stability of compounds. According to elastic constant restrictions, all the six Co–Al compounds are mechanically stable. CoAl alloy with the larger moduli and lower Poisson’s ratio is the hard or brittle phase. Moreover, CoAl_3, Co_3Al, Co_2Al_5, and Co_2Al_9 alloys are considered to be ductile materials, which have lower ratio of shear modulus to bulk modulus. read less M. Muralles, J. T. Oh, and Z. Chen, “Modified embedded atom method interatomic potentials for the Fe-Al, Fe-Cu, Fe-Nb, Fe-W, and Co-Nb binary alloys,” Computational Materials Science. 2023. link Times cited: 0 X. Lu et al., “Effect of Intragranular Solute Atom Segregation on the Mechanical Properties of the Ni–Co Alloy,” The Journal of Physical Chemistry C. 2023. link Times cited: 0 J. Ji and B.-J. Lee, “Analyzing the effect of Li/Ni intermixing on Ni-rich layered cathode structures using atomistic simulation of the Li–Ni–Mn–Co–O quinary system,” Journal of Power Sources. 2023. link Times cited: 1 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. Muralles, J. Oh, and Z. Chen, “Influence of V addition on the mechanical properties of FeCo alloys: a molecular dynamics study,” Materialia. 2022. link Times cited: 1 K. Wang et al., “Effects of interlayer bias voltage on the mechanical properties of tetrahedral amorphous carbon films,” Vacuum. 2022. link Times cited: 1 N. Zhang, K. Gan, and Z. Li, “Atomistic insights on the deformation mechanisms of Cox(CrNi)100-x multicomponent alloys: The effect of Co content,” Computational Materials Science. 2022. link Times cited: 6 M. Muralles, J. Oh, and Z. Chen, “Molecular Dynamics Study of Feco Phase Transitions and Thermal Properties Based on an Improved 2nn Meam Potential,” SSRN Electronic Journal. 2022. link Times cited: 3 S. Oh, X.-gang Lu, Q. Chen, and B.-J. Lee, “Pressure dependence of thermodynamic interaction parameters for binary solid solution phases: An atomistic simulation study,” Calphad-computer Coupling of Phase Diagrams and Thermochemistry. 2021. link Times cited: 0 S. Chen, Z. Aitken, V. Sorkin, Z. Yu, Z. Wu, and Y.-W. Zhang, “Modified Embedded‐Atom Method Potentials for the Plasticity and Fracture Behaviors of Unary HCP Metals,” Advanced Theory and Simulations. 2021. link Times cited: 3 Abstract: Modified embedded‐atom method (MEAM) potentials have been wi… read more Abstract: Modified embedded‐atom method (MEAM) potentials have been widely used in molecular dynamics (MD) simulations to describe the interatomic interactions in metallic systems. However, conventional MEAM potentials are almost exclusively fit to a limited number of key single‐value properties, limiting the predictability of MD simulations, especially for complex hexagonal‐close‐packed (HCP) metals with multiple slip systems. Here, three MEAM potentials for unary HCP metals (Mg, Co, and Ti) are fit to conventional target properties, as well as continuous‐energy curves and their gradients obtained from density‐functional theory calculations. These targets include the lattice parameters, cohesive energy, elastic constants, and surface energies as well as the cohesive energy curve, basal plane decohesion energy curve, and generalized stacking fault energy curves for basal, prismatic, pyramidal I, and pyramidal II planes. These interatomic potentials demonstrate excellent reproduction of relevant properties and enable accurate MD simulations of volumetric and plastic deformations, as well as fracture in Mg, Co, and Ti HCP metals. Importantly, the interatomic potentials demonstrate better performance than all existing EAM/MEAM potentials readily available from the literature. read less M. Meesa, K. Gupta, and K. R. Mangipudi, “A molecular dynamics study of the influence of nucleation conditions on the phase selection in Fe50Mn30Cr10Co10 high entropy alloy,” Materialia. 2021. link Times cited: 1 W. Choi et al., “Computational design of V-CoCrFeMnNi high-entropy alloys: An atomistic simulation study,” Calphad-computer Coupling of Phase Diagrams and Thermochemistry. 2021. link Times cited: 12 M. Samantaray and S. S. Sarangi, “Melting phenomena of Cu0.25 Ni0.75 bimetallic alloy: A molecular dynamics approach,” Materials Today: Proceedings. 2021. link Times cited: 0 K. Hsieh, Y.-Y. Lin, C.-H. Lu, J. Yang, P. Liaw, and C.-L. Kuo, “Atomistic simulations of the face-centered-cubic-to-hexagonal-close-packed phase transformation in the equiatomic CoCrFeMnNi high entropy alloy under high compression,” Computational Materials Science. 2020. link Times cited: 21 Abstract: We performed the modified-embedded-atom-method (MEAM) based … read more Abstract: We performed the modified-embedded-atom-method (MEAM) based molecular dynamics (MD) simulations to investigate the plastic deformation and phase transformation behaviors in the CoCrFeMnNi HEA under high compression at room temperature. Our MD simulations revealed that the stress-induced phase transformations in the CoCrFeMnNi HEA are strongly crystal orientation-dependent. The [0 0 1] uniaxial compression can induce the significant face-centered-cubic (fcc) -to-hexagonal-close-packed (hcp) phase transformation via successive emissions of partial dislocations from the extended stacking faults, twin boundaries and hcp-lamellas created during the early stage of deformation. As for the [1 1 0] and [1 1 1] uniaxial compressions, however, the transformed hcp atoms can simply form the intrinsic/extrinsic stacking faults. Although the [0 0 1] uniaxial compression produced a much lower dislocation density than the other two systems, it induced much more constituents transformed into the hcp atoms at the end of phase transformation. Our results clearly indicated that the deformation twin boundaries and extended hcp-lamellas play a critical role in facilitating the stress-induced fcc-to-hcp phase transformation in the CoCrFeMnNi HEA. Furthermore, it was found that the phase transformation in the CoCrFeMnNi HEA can be effectively facilitated by a large deviatoric compressive stress while it may tend to be significantly retarded by a hydrostatic compression. Our results also showed that the plastic deformation behaviors in Ni under high compression are very similar to those occurred in the CoCrFeMnNi HEA though nearly all the hcp atoms can simply constitute the intrinsic/extrinsic stacking faults without the formation of any bulk hcp phase in the fcc lattice. The main discrepancy in the phase transformation behaviors between the Ni and CoCrFeMnNi HEA can be largely attributed to the much lower stacking fault energy of the CoCrFeMnNi HEA than other fcc metals. read less J. Li et al., “Unveiling the atomic-scale origins of high damage tolerance of single-crystal high entropy alloys,” Physical Review Materials. 2020. link Times cited: 13 Abstract: High entropy alloys (HEAs) exhibit an unusual combination of… read more Abstract: High entropy alloys (HEAs) exhibit an unusual combination of high fracture strength and ductility. However, atomic mechanisms responsible for crack propagation in HEAs are still not clear, which limits further improving the damage tolerance. Here we investigate effect of crystal orientation on the crack-tip behaviors in single-crystal HEA CrMnFeCoNi using atomic simulations to explore fracture micromechanism. The formation of deformation twinning and activation of multislip systems are observed during the propagation crack with the $(001)\ensuremath{\langle}110\ensuremath{\rangle}$ orientation, consistent with the previous experiments. Under the $(\overline{1}10)\ensuremath{\langle}110\ensuremath{\rangle}$ orientation, the amorphous region takes place throughout the crack growth, and is difficult to occur in traditional metal materials. Dissimilarly, for the $(1\overline{1}\overline{1})\ensuremath{\langle}110\ensuremath{\rangle}$ orientation, the blunting and slip bands occur at the front of the crack tip by switching the slip mode from the planar to wavy slip, observed in recent transmission electron microscopy experiments. The chemical disorder leads to the obvious fluctuation of flow stress, but hardly affects the deformation mechanism at the crack tip. Compared to traditional metals and alloys, the high local stress concentration induced by coupling effect of severe lattice distortion and tension strain leads to the structure transformation from crystallization to amorphization at the crack tip in HEA. While the presented atomic simulations and the associated conclusions are based on CrMnFeCoNi HEA, it is believed that the current deformation mechanism at crack tip could also be applied to other face-centered-cubic HEA. read less J. Wang, S. Oh, and B.-J. Lee, “Second-nearest-neighbor modified embedded-atom method interatomic potential for Cu-M (M = Co, Mo) binary systems,” Computational Materials Science. 2020. link Times cited: 7 D. Zhang and S. Chaudhuri, “Solidification dynamics and microstructure evolution in nanocrystalline cobalt,” Computational Materials Science. 2019. link Times cited: 8 H. Wang, J. Zhao, W. Liu, and B. Wei, “An anomalous thermal expansion phenomenon induced by phase transition of Fe-Co-Ni alloys,” Journal of Applied Physics. 2018. link Times cited: 5 Abstract: The thermal expansion and the phase transition of Fe-15.6 wt… read more Abstract: The thermal expansion and the phase transition of Fe-15.6 wt. %Co-12 wt. %Ni single-phase solid solution alloy were systematically investigated by thermal analysis experiments and molecular dynamics simulations. The coefficient of thermal expansion (CTE) was accurately measured in the temperature range of 300-1580 K. The eccentric changes of thermal expansion ranging from 900 to 1150 K were verified from the incomplete transformation of α-Fe phase to γ-Fe phase by differential scanning calorimetry (DSC) and in situ X-ray diffraction experiments. The CTE of α-Fe phase increases nonlinearly from 9.29 × 10−6 to 1.278 × 10−5 K−1 in the range of 300-900 K, which is in good agreement with the results obtained by molecular dynamics simulation, whereas the CTE of γ-Fe phase increases linearly from 2.024 × 10−5 to 2.398 × 10−5 K−1 in the range of 1150-1580 K. Meanwhile, the visual atomic positions at different temperatures indicate that thermal expansion is attributed to the anharmonic vibration and short-range diffusion of atoms when the temperature exceeds a certain value. Furthermore, the Curie temperature is determined as 725 K by the thermal expansion and DSC experiments. Additionally, the isothermal sections of the Fe-rich corner [Fe-5x wt. %Co-5y wt. %Ni(2 ≤ x + y ≤ 8)] in Fe-Co-Ni non-equilibrium ternary phase diagram at 300 K are derived by X-ray diffraction. Moreover, the CTE ranging from 300 to 1700 K of the Fe-rich corner in Fe-Co-Ni ternary phase diagram was predicted theoretically on the basis of the molecular dynamics method.The thermal expansion and the phase transition of Fe-15.6 wt. %Co-12 wt. %Ni single-phase solid solution alloy were systematically investigated by thermal analysis experiments and molecular dynamics simulations. The coefficient of thermal expansion (CTE) was accurately measured in the temperature range of 300-1580 K. The eccentric changes of thermal expansion ranging from 900 to 1150 K were verified from the incomplete transformation of α-Fe phase to γ-Fe phase by differential scanning calorimetry (DSC) and in situ X-ray diffraction experiments. The CTE of α-Fe phase increases nonlinearly from 9.29 × 10−6 to 1.278 × 10−5 K−1 in the range of 300-900 K, which is in good agreement with the results obtained by molecular dynamics simulation, whereas the CTE of γ-Fe phase increases linearly from 2.024 × 10−5 to 2.398 × 10−5 K−1 in the range of 1150-1580 K. Meanwhile, the visual atomic positions at different temperatures indicate that thermal expansion is attributed to the anharmonic vibration and short-range di... read less G.-U. Jeong, C. S. Park, H.-S. Do, S.-M. Park, and B.-J. Lee, “Second nearest-neighbor modified embedded-atom method interatomic potentials for the Pd-M (M = Al, Co, Cu, Fe, Mo, Ni, Ti) binary systems,” Calphad. 2018. link Times cited: 12 J.-S. Kim, D. Seol, and B.-J. Lee, “Critical assessment of Pt surface energy – An atomistic study,” Surface Science. 2018. link Times cited: 10 E. Lee, K.-R. Lee, and B.-J. Lee, “An interatomic potential for the Li-Co-O ternary system,” Computational Materials Science. 2018. link Times cited: 16 J.-S. Kim, D. Seol, J. Ji, H.-S. Jang, Y. Kim, and B.-J. Lee, “Second nearest-neighbor modified embedded-atom method interatomic potentials for the Pt-M (M = Al, Co, Cu, Mo, Ni, Ti, V) binary systems,” Calphad-computer Coupling of Phase Diagrams and Thermochemistry. 2017. link Times cited: 31 H. Hao and D. Lau, “Atomistic modeling of metallic thin films by modified embedded atom method,” Applied Surface Science. 2017. link Times cited: 24 W. Choi, Y. Kim, D. Seol, and B.-J. Lee, “Modified embedded-atom method interatomic potentials for the Co-Cr, Co-Fe, Co-Mn, Cr-Mn and Mn-Ni binary systems,” Computational Materials Science. 2017. link Times cited: 62 W. Dong, “Atomistic Calculations of Interface Properties for Co-Al-W Alloys.” 2016. link Times cited: 1 A. P. Moore, B. Beeler, C. Deo, M. Baskes, and M. Okuniewski, “Atomistic modeling of high temperature uranium–zirconium alloy structure and thermodynamics,” Journal of Nuclear Materials. 2015. link Times cited: 41 W. Dong, Z. Chen, and B.-J. Lee, “Modified embedded-atom interatomic potential for Co–W and Al–W systems,” Transactions of Nonferrous Metals Society of China. 2015. link Times cited: 9 P. Samimi, Y. Liu, I. Ghamarian, J. Song, and P. Collins, “New observations of a nanoscaled pseudomorphic bcc Co phase in bulk Co–Al–(W,Ta) superalloys,” Acta Materialia. 2014. link Times cited: 8 F. Stein, C. He, and N. Dupin, “Melting behaviour and homogeneity range of B2 CoAl and updated thermodynamic description of the Al–Co system,” Intermetallics. 2013. link Times cited: 62 J. Wang, H. Kwon, H. S. Kim, and B. Lee, “A neural network model for high entropy alloy design,” npj Computational Materials. 2023. link Times cited: 1 O. Bindech, C. Goyhenex, and É. Gaudry, “A tight-binding atomistic approach for point defects and surfaces applied to the o-Al13Co4 quasicrystalline approximant,” Computational Materials Science. 2021. link Times cited: 0 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 H. Hao and D. Lau, “Evolution of Interfacial Structure and Stress Induced by Interfacial Lattice Mismatch in Layered Metallic Nanocomposites,” Advanced Theory and Simulations. 2018. link Times cited: 8 Abstract: The interfacial structure directly affects the intrinsic res… read more Abstract: The interfacial structure directly affects the intrinsic residual stress caused by the interfacial lattice mismatch in layered metallic composites. This stress plays a dominant role in the mechanical, optical, magnetic, and thermal properties of nanocomposites. Here, the interfacial structure evolution and atomistic origin of intrinsic residual stress are figured out through the in situ characterization of atom arrangement and rearrangement in layered metallic nanocomposites with different interfacial misfit by using an atomistic approach. It is found that with the increment of the interfacial misfit, the interface roughens while the intrinsic residual stress increases and then reduces. The film structure dominates the evolution of interfacial structure and intrinsic residual stress when the interfacial misfit is low, whereas the effect of substrate structure on the interface and the stress is as important as the film structure with the increase of the interfacial misfit. The work demonstrates how the film structures affect the interfacial structure and intrinsic stress in layered metallic nanocomposites. Both the film and substrate structures should be taken into consideration to design layered composites with excellent properties. read less H. Kamali, S. H. Nedjad, M. Kaufman, R. Field, and A. Clarke, “Discontinuous Precipitation Reactions in Co-10Al-4C (At. Pct),” Metallurgical and Materials Transactions A. 2018. link Times cited: 4 W. Choi, Y. Jo, S. Sohn, S. Lee, and B.-J. Lee, “Understanding the physical metallurgy of the CoCrFeMnNi high-entropy alloy: an atomistic simulation study,” npj Computational Materials. 2018. link Times cited: 436 E. Lee, K.-R. Lee, and B.-J. Lee, “Interatomic Potential of Li–Mn–O and Molecular Dynamics Simulations on Li Diffusion in Spinel Li1–xMn2O4,” Journal of Physical Chemistry C. 2017. link Times cited: 12 Abstract: An interatomic potential of the Li–Mn–O ternary system has b… read more Abstract: An interatomic potential of the Li–Mn–O ternary system has been developed on the basis of the second-nearest-neighbor modified embedded-atom method (2NN MEAM) formalism combined with a charge equilibration (Qeq) concept. The potential reproduces fundamental physical properties (structural, elastic, thermodynamic and migration properties) of various compounds well, including lithium oxides, manganese oxides, and lithium manganese ternary oxides. Through molecular dynamics (MD) simulations using the developed potential, lithium diffusion properties (activation energy for lithium migration and diffusion coefficient) in spinel Li1–xMn2O4 are also reproduced in good agreement with experiments. We have found that the effect of the lithium vacancy concentration is marginal on the activation energy for lithium diffusion in the Li1–xMn2O4 cathode, but it is significant in the lithium diffusion coefficient. The potential can be further utilized for atomistic simulations of various materials phenomena (phase transit... read less W. Dong, L. Wang, and Z. Chen, “Effects of Vanadium Intergranular Segregation at FCC/L12 Interfaces in Ni-Al-V Alloys,” Journal of Phase Equilibria and Diffusion. 2017. link Times cited: 3 W. Dong, L. Wang, and Z. Chen, “Effects of Vanadium Intergranular Segregation at FCC/L12 Interfaces in Ni-Al-V Alloys,” Journal of Phase Equilibria and Diffusion. 2017. link Times cited: 0 Y.-K. Kim, W. Jung, and B.-J. Lee, “Modified embedded-atom method interatomic potentials for the Ni–Co binary and the Ni–Al–Co ternary systems,” Modelling and Simulation in Materials Science and Engineering. 2015. link Times cited: 32 Abstract: Interatomic potentials for the Ni–Co binary and Ni–Al–Co ter… read more Abstract: Interatomic potentials for the Ni–Co binary and Ni–Al–Co ternary systems have been developed on the basis of the second nearest-neighbor modified embedded-atom method (2NN MEAM) formalism. The potentials describe structural, thermodynamic, deformation and defect properties of solid solution phases or compound phases in reasonable agreements with experiments or first-principles calculations. The results demonstrate the transferability of the potentials and their applicability to large-scale atomistic simulations to investigate the effect of an alloying element, cobalt, on various microstructural factors related to mechanical properties of Ni-based superalloys on an atomic scale. read less W. Dong, B.-J. Lee, and Z. Chen, “Atomistic modeling for interfacial properties of Ni-Al-V ternary system,” Metals and Materials International. 2014. link Times cited: 6
Funding	Not available

Short KIM ID The unique KIM identifier code.	MO_099716416216_002
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.	MEAM_LAMMPS_DongKimKo_2012_CoAl__MO_099716416216_002
DOI	10.25950/5b46e82b https://doi.org/10.25950/5b46e82b https://commons.datacite.org/doi.org/10.25950/5b46e82b
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 MEAM_LAMMPS__MD_249792265679_002
Driver	MEAM_LAMMPS__MD_249792265679_002
KIM API Version	2.2
Potential Type	meam

Previous Version	MEAM_LAMMPS_DongKimKo_2012_CoAl__MO_099716416216_001

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Grade	Name	Category	Brief Description	Full Results	Aux File(s)
P All elements claimed by model are supported in at least one of the tested configurations.	vc-species-supported-as-stated	mandatory	The model supports all species it claims to support; see full description.	Results	Files
P Periodic boundary conditions were correctly supported for all configurations that the model was able to compute.	vc-periodicity-support	mandatory	Periodic boundary conditions are handled correctly; see full description.	Results	Files
P Model energy has permutation symmetry for all configurations the model was able to compute.	vc-permutation-symmetry	mandatory	Total energy and forces are unchanged when swapping atoms of the same species; see full description.	Results	Files
B The letter grade B was assigned because the normalized error in the computation was 8.47630e-09 compared with a machine precision of 2.22045e-16. The letter grade was based on 'score=log10(error/eps)', with ranges A=[0, 7.5], B=(7.5, 10.0], C=(10.0, 12.5], D=(12.5, 15.0), F>15.0. 'A' is the best grade, and 'F' indicates failure.	vc-forces-numerical-derivative	consistency	Forces computed by the model agree with numerical derivatives of the energy; see full description.	Results	Files
F The model is C^0 continuous. This means that the model has continuous energy, but a discontinuous first derivative.	vc-dimer-continuity-c1	informational	The energy versus separation relation of a pair of atoms is C1 continuous (i.e. the function and its first derivative are continuous); see full description.	Results	Files
P Model energy and forces are invariant with respect to rigid-body motion (translation and rotation) for all configurations the model was able to compute.	vc-objectivity	informational	Total energy is unchanged and forces transform correctly under rigid-body translation and rotation; see full description.	Results	Files
P Model energy has inversion symmetry for all configurations the model was able to compute.	vc-inversion-symmetry	informational	Total energy is unchanged and forces change sign when inverting a configuration through the origin; see full description.	Results	Files
P 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: Al

Species: Co

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: Al

Species: Co

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: Al

Species: Co

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: Al

Species: Co

FCC Lattice Constant

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

Species: Co

Species: Al

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: Al

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: Al

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: Al

Species: Co

Cubic Crystal Basic Properties Table

Species: Al

Species: Co

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 Al v004	view	8761
Cohesive energy versus lattice constant curve for bcc Co v004	view	8176
Cohesive energy versus lattice constant curve for diamond Al v004	view	7569
Cohesive energy versus lattice constant curve for diamond Co v004	view	8474
Cohesive energy versus lattice constant curve for fcc Al v004	view	9055
Cohesive energy versus lattice constant curve for fcc Co v004	view	8761
Cohesive energy versus lattice constant curve for sc Al v004	view	8593
Cohesive energy versus lattice constant curve for sc Co v004	view	7499

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	Test Results	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Elastic constants for AlCo in AFLOW crystal prototype A13B4_oP102_31_17a11b_8a2b at zero temperature and pressure v000		view	21178998

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 Al at zero temperature v006	view	28784
Elastic constants for diamond Al at zero temperature v001	view	45497
Elastic constants for diamond Co at zero temperature v001	view	42380
Elastic constants for fcc Al at zero temperature v006	view	23224
Elastic constants for fcc Co at zero temperature v006	view	25767
Elastic constants for sc Al at zero temperature v006	view	23483
Elastic constants for sc Co at zero temperature v006	view	22737

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 AlCo in AFLOW crystal prototype A5B2_hP28_194_ahk_ch v002	view	76801
Equilibrium crystal structure and energy for AlCo in AFLOW crystal prototype A9B2_mP22_14_a4e_e v002	view	143707
Equilibrium crystal structure and energy for AlCo in AFLOW crystal prototype AB3_cP4_221_a_c v002	view	91069
Equilibrium crystal structure and energy for AlCo in AFLOW crystal prototype AB3_hP8_194_c_h v002	view	54259
Equilibrium crystal structure and energy for AlCo in AFLOW crystal prototype AB_cP2_221_a_b v002	view	114848

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 AlCo in AFLOW crystal prototype A13B4_oP102_31_17a11b_8a2b v003	view	1787567
Equilibrium crystal structure and energy for Al in AFLOW crystal prototype A_cF4_225_a v003	view	152568
Equilibrium crystal structure and energy for Co in AFLOW crystal prototype A_cF4_225_a v003	view	147039
Equilibrium crystal structure and energy for Al in AFLOW crystal prototype A_cI2_229_a v003	view	195051
Equilibrium crystal structure and energy for Co in AFLOW crystal prototype A_hP2_194_c v003	view	152325
Equilibrium crystal structure and energy for Co in AFLOW crystal prototype A_tP28_136_f2ij v003	view	507224

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	Test Results	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Relaxed energy as a function of tilt angle for a 100 symmetric tilt grain boundary in fcc Al v003		view	21918866
Relaxed energy as a function of tilt angle for a 111 symmetric tilt grain boundary in fcc Al v001		view	34296792

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 Al v007	view	20200
Equilibrium zero-temperature lattice constant for bcc Co v007	view	20031
Equilibrium zero-temperature lattice constant for diamond Al v007	view	29006
Equilibrium zero-temperature lattice constant for diamond Co v007	view	30258
Equilibrium zero-temperature lattice constant for fcc Al v007	view	30994
Equilibrium zero-temperature lattice constant for fcc Co v007	view	20369
Equilibrium zero-temperature lattice constant for sc Al v007	view	22970
Equilibrium zero-temperature lattice constant for sc Co v007	view	21792

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 Al v005		view	184608
Equilibrium lattice constants for hcp Co v005		view	207831

LinearThermalExpansionCoeffCubic__TD_522633393614_002

Linear thermal expansion coefficient of cubic crystal structures v002

Creators:
Contributor: mjwen
Publication Year: 2024
DOI: https://doi.org/10.25950/9d9822ec

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

Test	Test Results	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Linear thermal expansion coefficient of fcc Al at 293.15 K under a pressure of 0 MPa v002		view	5350443

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 Al v004		view	131854

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 Al v002		view	42709755

SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004

High-symmetry surface energies in cubic lattices and broken bond model v004

Creators: Matt Bierbaum
Contributor: mattbierbaum
Publication Year: 2019
DOI: https://doi.org/10.25950/6c43a4e6

Calculates the surface energy of several high symmetry surfaces and produces a broken-bond model fit. In latex form, the fit equations are given by:

E_{FCC} (\vec{n}) = p_1 (4 \left( |x+y| + |x-y| + |x+z| + |x-z| + |z+y| +|z-y|\right)) + p_2 (8 \left( |x| + |y| + |z|\right)) + p_3 (2 ( |x+ 2y + z| + |x+2y-z| + |x-2y + z| + |x-2y-z| + |2x+y+z| + |2x+y-z| +|2x-y+z| +|2x-y-z| +|x+y+2z| +|x+y-2z| +|x-y+2z| +|x-y-2z| ) + c

E_{BCC} (\vec{n}) = p_1 (6 \left( | x+y+z| + |x+y-z| + |-x+y-z| + |x-y+z| \right)) + p_2 (8 \left( |x| + |y| + |z|\right)) + p_3 (4 \left( |x+y| + |x-y| + |x+z| + |x-z| + |z+y| +|z-y|\right)) +c.

In Python, these two fits take the following form:

def BrokenBondFCC(params, index):

import numpy
x, y, z = index
x = x / numpy.sqrt(x**2.+y**2.+z**2.)
y = y / numpy.sqrt(x**2.+y**2.+z**2.)
z = z / numpy.sqrt(x**2.+y**2.+z**2.)

return params[0]*4* (abs(x+y) + abs(x-y) + abs(x+z) + abs(x-z) + abs(z+y) + abs(z-y)) + params[1]*8*(abs(x) + abs(y) + abs(z)) + params[2]*(abs(x+2*y+z) + abs(x+2*y-z) +abs(x-2*y+z) +abs(x-2*y-z) + abs(2*x+y+z) +abs(2*x+y-z) +abs(2*x-y+z) +abs(2*x-y-z) + abs(x+y+2*z) +abs(x+y-2*z) +abs(x-y+2*z) +abs(x-y-2*z))+params[3]

def BrokenBondBCC(params, x, y, z):

import numpy
x, y, z = index
x = x / numpy.sqrt(x**2.+y**2.+z**2.)
y = y / numpy.sqrt(x**2.+y**2.+z**2.)
z = z / numpy.sqrt(x**2.+y**2.+z**2.)

return params[0]*6*(abs(x+y+z) + abs(x-y-z) + abs(x-y+z) + abs(x+y-z)) + params[1]*8*(abs(x) + abs(y) + abs(z)) + params[2]*4* (abs(x+y) + abs(x-y) + abs(x+z) + abs(x-z) + abs(z+y) + abs(z-y)) + params[3]

Test	Test Results	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Broken-bond fit of high-symmetry surface energies in fcc Al v004		view	136360

VacancyFormationEnergyRelaxationVolume__TD_647413317626_001

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

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

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

Test	Test Results	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Monovacancy formation energy and relaxation volume for fcc Al		view	492816
Monovacancy formation energy and relaxation volume for hcp Co		view	756671

VacancyFormationMigration__TD_554849987965_001

Vacancy formation and migration energies for cubic and hcp monoatomic crystals v001

Creators:
Contributor: efuem
Publication Year: 2023
DOI: https://doi.org/10.25950/c27ba3cd

Computes the monovacancy formation and migration energies for cubic and hcp monoatomic crystals.

Test	Test Results	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Vacancy formation and migration energy for fcc Al		view	3351500
Vacancy formation and migration energy for hcp Co		view	4626312

Errors

ElasticConstantsCrystal__TD_034002468289_000

Test	Error Categories	Link to Error page
Elastic constants for AlCo in AFLOW crystal prototype A13B4_oP102_31_17a11b_8a2b at zero temperature and pressure v000	other	view

ElasticConstantsCubic__TD_011862047401_006

Test	Error Categories	Link to Error page
Elastic constants for bcc Co at zero temperature v006	other	view

ElasticConstantsHexagonal__TD_612503193866_004

Test	Error Categories	Link to Error page
Elastic constants for hcp Al at zero temperature v004	other	view
Elastic constants for hcp Co at zero temperature v004	other	view

EquilibriumCrystalStructure__TD_457028483760_003

Test	Error Categories	Link to Error page
Equilibrium crystal structure and energy for Co in AFLOW crystal prototype A_oC4_63_c v003	other	view
Equilibrium crystal structure and energy for Co in AFLOW crystal prototype A_tI2_139_a v003	other	view

GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle__TD_410381120771_003

Test	Error Categories	Link to Error page
Relaxed energy as a function of tilt angle for a 110 symmetric tilt grain boundary in fcc Al v001	other	view
Relaxed energy as a function of tilt angle for a 112 symmetric tilt grain boundary in fcc Al v001	other	view

PhononDispersionCurve__TD_530195868545_004

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

SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004

Test	Error Categories	Link to Error page
Broken-bond fit of high-symmetry surface energies in fcc Al v004	other	view

No Driver

Verification Check	Error Categories	Link to Error page
MemoryLeak__VC_561022993723_004	other	view

Files

CMakeLists.txt
CoAl.meam
LICENSE
elems.meam
kimprovenance.edn
kimspec.edn
library.meam

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MEAM_LAMMPS_DongKimKo_2012_CoAl__MO_099716416216_002.txz	Tar+XZ	Linux and OS X archive
MEAM_LAMMPS_DongKimKo_2012_CoAl__MO_099716416216_002.zip	Zip	Windows archive

Download Dependency

This Model requires a Model Driver. Archives for the Model Driver MEAM_LAMMPS__MD_249792265679_002 appear below.

MEAM_LAMMPS__MD_249792265679_002.txz	Tar+XZ	Linux and OS X archive
MEAM_LAMMPS__MD_249792265679_002.zip	Zip	Windows archive

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MEAM_LAMMPS_DongKimKo_2012_CoAl__MO_099716416216_002

Verification Check Dashboard

Visualizers (in-page)

BCC Lattice Constant

Cohesive Energy Graph

Diamond Lattice Constant

Dislocation Core Energies

FCC Elastic Constants

FCC Lattice Constant

FCC Stacking Fault Energies

FCC Surface Energies

SC Lattice Constant

Cubic Crystal Basic Properties Table

Tests

Errors

Files

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