MEAM Potential for C developed by Lee and Lee (2005) v001

Byeong-Joo Lee; Jin Wook Lee

doi:10.25950/dc72e397

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MEAM_LAMMPS_LeeLee_2005_C__MO_996970420049_001

Interatomic potential for Carbon (C).
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Title A single sentence description.	MEAM Potential for C developed by Lee and Lee (2005) v001
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.	A semi-empirical interatomic potential for carbon based on the modified embedded atom method formalism. The potential describes the structural properties of various polytypes of carbon, elastic, defect and surface properties of diamonds as satisfactorily as the well-known Tersoff potential. Combined with the Lennard-Jones potential, it can also reproduce the physical properties of graphite and amorphous carbon reasonably well. The potential has the same formalism as previously developed MEAM potentials for bcc, fcc and hcp elements, and can be easily extended to describe various metal–carbon alloy systems.
Species The supported atomic species.	C
Disclaimer A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.	None
Content Origin	https://www.ctcms.nist.gov/potentials/entry/2005--Lee-B-J-Lee-J-W--C/

Contributor	I Nikiforov
Maintainer	I Nikiforov
Developer	Byeong-Joo Lee Jin Wook Lee
Published on KIM	2023
How to Cite	This Model originally published in [1] is archived in OpenKIM [2-5]. [1] Lee B-J, Lee JW. A modified embedded atom method interatomic potential for carbon. Calphad [Internet]. 2005;29(1):7–16. Available from: https://www.sciencedirect.com/science/article/pii/S0364591605000180 doi:10.1016/j.calphad.2005.02.003 — (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] Lee B-J, Lee JW. MEAM Potential for C developed by Lee and Lee (2005) v001. OpenKIM; 2023. doi:10.25950/dc72e397 [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. 83 Citations (38 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 . J. Gu’enol’e et al., “Assessment and optimization of the fast inertial relaxation engine (fire) for energy minimization in atomistic simulations and its implementation in lammps,” Computational Materials Science. 2019. link Times cited: 89 J. Puibasset, “Adsorption-Induced Deformation of a Nanoporous Material: Influence of the Fluid-Adsorbent Interaction and Surface Freezing on the Pore-Load Modulus Measurement,” Journal of Physical Chemistry C. 2017. link Times cited: 5 Abstract: Liquid adsorption in nanoporous materials induces their defo… read more Abstract: Liquid adsorption in nanoporous materials induces their deformation due to strong capillary and disjoining forces. The linear relationship between the liquid pressure and the solid strain (pore-load modulus) provides an experimental technique to determine the mechanical properties of nanosized solids. Puzzling experimental results have often been reported, leading to a severe reconsideration of the mechanical properties of the thin walls, the introduction of surface stresses, and the suggestion of a mutual influence of fluid adsorption and matrix deformation. This work presents a molecular simulation examination of the fundamentals of the pore-load measurement technique. The pore-load protocol is reproduced as in experiments by measuring the solid deformation in the presence of the liquid (“numerical experiment”), and the result is compared with the expected mechanical response of the solid. Focusing on a single nanoplatelet mimicking silicon stiffness, we show that the pore-load protocol is valid as long... read less M. Damadam, S. Shao, I. Salehinia, G. Ayoub, and H. Zbib, “Molecular dynamics simulations of mechanical behavior in nanoscale ceramic–metallic multilayer composites,” Materials Research Letters. 2017. link Times cited: 17 Abstract: ABSTRACT The mechanical behavior of nanoscale ceramic–metall… read more Abstract: ABSTRACT The mechanical behavior of nanoscale ceramic–metallic (NbC/Nb) multilayer composites with different thickness ratios is investigated using molecular dynamics (MD) simulations. Based on the obtained stress–strain behavior and its dependence on temperature, strain rate, and loading path, the flow stress for the onset of plasticity is identified and modeled based on the nucleation theory, and the in-plane yield loci for different layer thicknesses are constructed. The results are used to establish the plastic flow potential for developing a continuum viscoplastic constitutive model for potential use in large-scale applications. GRAPHICAL ABSTRACT IMPACT STATEMENT Using MD simulations, we provide new understandings of the mechanical behavior of ceramic–metallic nanolaminates by constructing the yield loci and proposing a plastic flow potential under parallel-to-interface biaxial loading conditions. read less M. Billah, M. S. Rabbi, K. A. Rahman, and P. Acar, “Temperature and strain rate dependent tensile properties of Titanium carbide/nitride MXenes,” Materials Chemistry and Physics. 2023. link Times cited: 0 D. Yu and E. Pahl, “Melting of atomic materials under high pressures using computer simulations,” Advances in Physics: X. 2023. link Times cited: 0 Abstract: ABSTRACT Enormous progress has been made in high-pressure re… read more Abstract: ABSTRACT Enormous progress has been made in high-pressure research over the last decades in both, experiments and computer simulations, many challenges still remain. This is evidenced by controversial experimental and numerical data even for the simplest atomic systems exhibiting different types of bonding. Here we discuss the determination of the solid–liquid co-existence (melting) lines reviewing the computational techniques for studying the high-pressure melting of atomic systems based on molecular dynamic or Monte Carlo algorithms. Some emphasis is put on presenting the parallel-tempering Monte Carlo method that gives direct access to heat capacity curves and entropic information as a function of temperature allowing for an easy detection and interpretation of the melting transition. For molecular dynamics simulations there exist a variety of methods to extract melting information – here we include a more thorough discussion of thermodynamic integration as it is frequently used for high-pressure melting. Applications of these techniques and discussion for different atomic systems are presented including an overview of experimental and numerical results of the weakly, van-der-Waals bond noble gases, of diamond as a representative for covalent bonding and of alkali metals and iron. We conclude by summarizing some outstanding problems and challenges for numerical simulations. read less J. Zhou et al., “Molecular dynamics simulation of the tensile response and deformation mechanism of diamond/TiC combinations,” Computational Materials Science. 2022. link Times cited: 3 V. Kushch, “A Study of Thermodynamic and Elastic Properties of Nanosized Diamond Single Crystals by the Classical Molecular Dynamics Method,” Journal of Superhard Materials. 2022. link Times cited: 2 Y. Yang, M. Liu, S. Zhou, W. Ren, Q. Zhou, and S. Lan, “Breaking through the strength-ductility trade-off in graphene reinforced Ti6Al4V composites,” Journal of Alloys and Compounds. 2021. link Times cited: 22 C.-he Jiang, K. Li, J. Zhang, M. Sun, and Z. Bi, “Structural characteristics of liquid iron with various carbon contents based on atomic simulation,” Journal of Molecular Liquids. 2021. link Times cited: 3 S. Roy, A. Dutta, and N. Chakraborti, “A novel method of determining interatomic potential for Al and Al-Li alloys and studying strength of Al-Al3Li interphase using evolutionary algorithms,” Computational Materials Science. 2021. link Times cited: 13 A. Agrawal and R. Mirzaeifar, “Copper-graphene composites; developing the MEAM potential and investigating their mechanical properties,” Computational Materials Science. 2021. link Times cited: 9 A. O. Tipeev, E. D. Zanotto, and J. Rino, “Crystal Nucleation Kinetics in Supercooled Germanium: MD Simulations Versus Experimental Data.,” The journal of physical chemistry. B. 2020. link Times cited: 16 Abstract: The validity of the Classical Nucleation Theory (CNT), the m… read more Abstract: The validity of the Classical Nucleation Theory (CNT), the most important tool to describe and predict nucleation kinetics in supercooled liquids, has been at stake for almost a century. Here we carried out comprehensive molecular dynamics simulations of the nucleation kinetics of a fast quenched supercooled germanium using the Stillinger-Weber potential at 6 temperatures, covering a supercooling range of T/Tm=0.70-0.86, where Tm is the equilibrium melting temperature. We used the seeding method to determine the number of particles in the critical crystal nuclei at each supercooling, which yielded n=150-1300 atoms. The transport coefficient at the liquid/nucleus interface, and the melting point were also obtained from the simulations. Using the parameters resulting directly from the simulations, the CNT embraces the experimental nucleation rates, J(T), with the following fitted (average) values of the nucleus/liquid interfacial free energy: γ=0.244 J/m2 and 0.201 J/m2, for experimental and calculated values of thermodynamic driving force, Δμ(T), respectively, which are close to the value obtained from n(T). Without using any fit parameter, the calculated nucleation rates for experimental and calculated values of Δμ(T) embrace the experimental J(T) curve. Therefore, this finding favors the validity of the CNT. read less W. Xu and W. K. Kim, “Role of boundary conditions and thermostats in the uniaxial tensile loading of silicon nanowires,” Computational Materials Science. 2020. link Times cited: 1 I. Aslam et al., “Thermodynamic and kinetic behavior of low-alloy steels: An atomic level study using an Fe-Mn-Si-C modified embedded atom method (MEAM) potential,” Materialia. 2019. link Times cited: 12 K. Li et al., “Atomic-Scale Understanding about Coke Carbon Structural Evolution by Experimental Characterization and ReaxFF Molecular Dynamics,” Energy & Fuels. 2019. link Times cited: 11 Abstract: Atomic-scale structural transformation of coke carbon in the… read more Abstract: Atomic-scale structural transformation of coke carbon in the thermal annealing process were investigated with 4 coke carbon samples using X-ray diffraction, Raman spectroscopy, X-ray photoemission spectroscopy, and ReaxFF molecular dynamics. Micro-crystal graphite was confirmed to be the basic structural unit in coke carbon structure, and its average size increased from (Lc: 23-27 A; La: 48-50 A) to (Lc: 53-78 A; La: 53-63 A) with increasing annealing temperature. The coke carbon structural evolution in 1300-1500 °C is not Raman-sensitive because most coke carbon boding type was found to be sp2 with a stable content (>60%). ReaxFF simulation repeated the experimental results very well and indicates that it is relatively hard to form a well structural order in the graphene plane (La) direction compared with that in the vertical direction (Lc). Five-membered carbon rings, especially when two five-membered rings connected together, make the graphene layers curved to some extents, leading to the formation of ... read less W. Xu and W. K. Kim, “Molecular dynamics simulation of the uniaxial tensile test of silicon nanowires using the MEAM potential,” Mechanics of Materials. 2019. link Times cited: 24 T. Sun et al., “Molecular dynamics research on geometric effect of nanostructured diamond-like carbon substrates on potassium stearate adsorption,” Applied Surface Science. 2019. link Times cited: 2 M. Elkhateeb and Y. Shin, “Molecular dynamics-based cohesive zone representation of Ti6Al4V/TiC composite interface,” Materials & Design. 2018. link Times cited: 43 S. Guo et al., “Influence of surface morphology on adsorption of potassium stearate molecules on diamond-like carbon substrate: A molecular dynamics study,” Applied Surface Science. 2018. link Times cited: 5 A. Al-Motasem, J. Bergström, A. Gåård, P. Krakhmalev, and L. J. Holleboom, “Tool microstructure impact on the wear behavior of ferrite iron during nanoscratching: An atomic level simulation,” Wear. 2017. link Times cited: 14 C. Tomas, I. Suarez-Martinez, and N. Marks, “Graphitization of amorphous carbons: A comparative study of interatomic potentials,” Carbon. 2016. link Times cited: 160 A. Al-Motasem, A. Al-Motasem, J. Bergström, A. Gåård, P. Krakhmalev, and L. J. Holleboom, “Adhesion between ferrite iron–iron/cementite countersurfaces: A molecular dynamics study,” Tribology International. 2016. link Times cited: 8 J. Godet, C. Furgeaud, L. Pizzagalli, and M. Demkowicz, “Uniform tensile elongation in Au–Si core–shell nanowires,” Extreme Mechanics Letters. 2016. link Times cited: 10 T. A. Timmerscheidt, J. Appen, and R. Dronskowski, “A molecular-dynamics study on carbon diffusion in face-centered cubic iron,” Computational Materials Science. 2014. link Times cited: 14 K. Kang, T. Eun, M.-C. Jun, and B.-J. Lee, “Governing factors for the formation of 4H or 6H-SiC polytype during SiC crystal growth: An atomistic computational approach,” Journal of Crystal Growth. 2014. link Times cited: 30 Y. Liu, G. F. Zhou, L. He, and H. Ye, “Studying the rotation induced super-lattices on graphite using a type-criterion potential based molecular dynamics method,” Computational Materials Science. 2014. link Times cited: 0 M. Joe, M. Moon, and K.-R. Lee, “Atomistic simulations of diamond-like carbon growth,” Thin Solid Films. 2012. link Times cited: 12 C. D. Cruz, P. Chantrenne, and X. Kleber, “Molecular Dynamics Simulations and Kapitza Conductance Prediction of Si/Au Systems Using the New Full 2NN MEAM Si/Au Cross-Potential,” Journal of Heat Transfer-transactions of The Asme. 2012. link Times cited: 10 Abstract: Superlattices made by superposing dielectric and metal nanol… read more Abstract: Superlattices made by superposing dielectric and metal nanolayers are of great interest as their small size restricts the thermal energy carrier mean free path, decreasing the thermal conductivity and thereby increasing the thermoelectric figure of merit. It is, therefore, essential to predict their thermal conductivity. Potentials for Au and Si are discussed, and the potential of second nearest-neighbor modified embedded atom method (2NN MEAM) is chosen as being the best for simulating heat transfer in Si/Au systems. Full 2NN MEAM Si/Au cross-potential parameterization is developed, and the results are compared with ab initio calculations to test its ability to reproduce local density approximation (LDA) calculations. Volume-constant (NVT) molecular dynamics simulations are performed to deposit Au atoms on an Si substrate by physical vapor deposition, and the results of the intermixing zone are in good agreement with the Cahn and Hilliard theory. Nonequilibrium molecular dynamics simulations are performed for an average temperature of 300 K to determine the Kapitza conductance of Si/Au systems, and the obtained value of 158 MW/m 2 K is in good agreement with the results of Komarov for Au deposited on isotopically pure Si- 28 and natural Si, with values ranging between 133 and 182 MW/m2 K. read less A. Smolyanitsky, J. Killgore, and V. Tewary, “Effect of elastic deformation on frictional properties of few-layer graphene,” Physical Review B. 2012. link Times cited: 110 Abstract: We describe the results of Brownian dynamics (BD) simulation… read more Abstract: We describe the results of Brownian dynamics (BD) simulations of an atomic force microscope (AFM) tip scanned on locally suspended few-layer graphene. The effects of surface compliance and sample relaxation are directly related to the observed friction force. We demonstrate that the experimentally observed reduction of friction with an increasing number of graphene layers in case of a narrow scanning tip can be a result of decreased sample deformation energy due to increased local contact stiffness under the scanning tip. Simulations with varying scan rates indicate that surface relaxation at a given temperature can affect the frictional characteristics of atomically thin sheets in a manner not explained by conventional thermally activated models. read less A. Smolyanitsky and V. Tewary, “Atomistic simulation of a graphene-nanoribbon–metal interconnect,” Journal of Physics: Condensed Matter. 2011. link Times cited: 15 Abstract: We report a molecular statics simulation of the physical pro… read more Abstract: We report a molecular statics simulation of the physical processes responsible for binding and lattice distortions in a nanoscale electrical interconnect with realistic boundary conditions. The interconnect consists of a graphene ribbon interfaced with the (111) crystallographic surfaces (over 11 000 atoms overall) of two nickel electrodes. We quantify the graphene lattice distortions by mapping strains, as well as out-of-plane atomic displacements on a grid, throughout the simulated interconnect. The results suggest strongly localized graphene lattice distortions at the edges and strains that do not exceed 0.5% elsewhere. Such strains are not expected to affect the electrical properties of the graphene nanoribbon interconnect. A stand-alone graphene nanoribbon is simulated in order to identify the effect of electrodes partially supporting the graphene nanoribbon. Our results indicate that the electrodes reduce the in-plane strains induced by the nanoribbon edges, while causing rippling of the graphene lattice. The average graphene–nickel intersurface separation and the cohesive energy for the top-fcc configuration are calculated at ∼2.13 Å and 68.22 meV Å−2. In order to describe the interatomic interactions in the simulation, we utilize a set of accurate atomistic potentials for graphene on a nickel surface. The approach is based on the modified embedded atom method (MEAM) for the C–C and Ni–Ni interactions, and a Morse-type potential, which takes the surface configuration into account, for the Ni–C interactions. Our focus is on the Ni-(111) crystallographic surface interfaced with graphene in top-fcc, top-hcp, and hcp–fcc initial configurations. The interactions were validated by calculating the equilibrium binding energy and intersurface distance. The resulting binding energies and equilibrium intersurface separations obtained are in very good agreement with previous experimental and ab initio data obtained by use of density functional theory (DFT). read less Y.-M. Kim, N. Kim, and B.-J. Lee, “Atomistic Modeling of pure Mg and Mg―Al systems,” Calphad-computer Coupling of Phase Diagrams and Thermochemistry. 2009. link Times cited: 119 R. Narulkar, S. Bukkapatnam, L. Raff, and R. Komanduri, “Graphitization as a precursor to wear of diamond in machining pure iron: A molecular dynamics investigation,” Computational Materials Science. 2009. link Times cited: 98 X. Zhang, Z.-wei Sun, and G. Wu, “Molecular dynamics simulation on the out-of plane thermal conductivity of monocrystal germanium thin-film,” 2009 4th IEEE International Conference on Nano/Micro Engineered and Molecular Systems. 2009. link Times cited: 0 Abstract: We establish a heat conduction model to investigate the ther… read more Abstract: We establish a heat conduction model to investigate the thermal conductivities of monocrystal germanium thin-film based on the anisotropic non-equilibrium molecular dynamics (NEMD) arithmetic and corresponding Tersoff potential energy function. The simulation results indicate that the thermal conductivity of monocrystal germanium thin-film is remarkably lower than corresponding bulk experimental data and increase with increasing the film thickness. Furthermore, the thermal conductivity of that relates to film thickness linearly in the simulative range. For a given film thickness, it vary much small with increasing the temperature, and its size effect is significant comparing with the bulk germanium crystal. This work shows that molecular dynamics, applied under the correct conditions, is a viable tool for calculating the thermal conductivity of monocrystal germanium thin-films. More generally, it demonstrates the potential of molecular dynamics for ascertaining microscale thermophysical properties in complex structures. read less H.-K. Kim, W. Jung, and B.-J. Lee, “Modified embedded-atom method interatomic potentials for the Fe–Ti–C and Fe–Ti–N ternary systems,” Acta Materialia. 2008. link Times cited: 121 T. Sinno, “Atomistic Calculation of Defect Thermodynamics in Crystalline Silicon.” 2015. link Times cited: 0 T. Nakajima and K. Shintani, “Atomistic study of the mechanical stability of multi-layered graphene nanobridges,” MRS Proceedings. 2011. link Times cited: 0 E. Hristova, R. Janisch, R. Drautz, and A. Hartmaier, “Solubility of carbon in α-iron under volumetric strain and close to the Σ5(3 1 0)[0 0 1] grain boundary: Comparison of DFT and empirical potential methods,” Computational Materials Science. 2011. link Times cited: 46 Y.-M. Kim, Y.-H. Shin, and B.-J. Lee, “Modified embedded-atom method interatomic potentials for pure Mn and the Fe–Mn system,” Acta Materialia. 2009. link Times cited: 64 S. Du, H. Guo, H. Yang, J. Zhang, Z. Xie, and N. Wu, “Interface regulation of diamond-doped GaInSn composites,” Diamond and Related Materials. 2023. link Times cited: 0 M. Ma’zdziarz, “Transferability of interatomic potentials for germanene (2D germanium),” Journal of Applied Physics. 2023. link Times cited: 0 Abstract: The capacities of various interatomic potentials available f… read more Abstract: The capacities of various interatomic potentials available for elemental germanium, with the scope to choose the potential suitable for the modeling of germanene (2D germanium) allotropes,f were investigated. Structural and mechanical properties of the flat, low-buckled, trigonal dumbbell, and large honeycomb dumbbell single-layer germanium (germanene) phases, were obtained using the density functional theory and molecular statics computations with Tersoff, modified embedded atom method, Stillinger–Weber, environment-dependent interatomic potential, ReaxFF, and machine-learning-based interatomic potentials. A systematic quantitative comparative study and discussion of the findings are given. read less B. Lv, C. Chen, F. Zhang, G. Poletaev, and R. Rakitin, “Potentials for Describing Interatomic Interactions in γFe-Mn-C-N System,” Metals. 2022. link Times cited: 1 Abstract: Potentials for describing interatomic interactions in a γFe-… read more Abstract: Potentials for describing interatomic interactions in a γFe-Mn-C-N multicomponent system, modified Hadfield steel, where face-centered cubic (f.c.c.) iron is the main component, are proposed. To describe the Fe-Fe interactions in austenite, it is proposed to use Lau EAM potential. For all other interactions, Morse potentials are proposed, the parameters of which were found from various experimental characteristics: in particular, the energy of dissolution and migration of an impurity in an f.c.c. iron crystal, the radius of atoms, their electronegativity, mutual binding energy, etc. The found potentials are intended for modeling the atomic structures and processes occurring at the atomic level in Hadfield steel using relatively large computational cells by the molecular dynamics method. read less F. Iesari, H. Setoyama, and T. Okajima, “Extracting Local Symmetry of Mono-Atomic Systems from Extended X-ray Absorption Fine Structure Using Deep Neural Networks,” Symmetry. 2021. link Times cited: 1 Abstract: In recent years, neural networks have become a new method fo… read more Abstract: In recent years, neural networks have become a new method for the analysis of extended X-ray absorption fine structure data. Due to its sensitivity to local structure, X-ray absorption spectroscopy is often used to study disordered systems and one of its more interesting property is the sensitivity not only to pair distribution function, but also to three-body distribution, which contains information on the local symmetry. In this study, by considering the case of Ni, we show that by using neural networks, it is possible to obtain not only the radial distribution function, but also the bond angle distribution between the first nearest-neighbors. Additionally, by adding appropriate configurations in the dataset used for training, we show that the neural network is able to analyze also data from disordered phases (liquid and undercooled state), detecting small changes in the local ordering compatible with results obtained through other methods. read less V. Talanin and I. E. Talanin, “Complexation in germanium in accordance with Vlasov’s model for solids,” Journal of Crystal Growth. 2020. link Times cited: 1 G.-U. Jeong and B.-J. Lee, “Interatomic potentials for Pt-C and Pd-C systems and a study of structure-adsorption relationship in large Pt/graphene system,” Computational Materials Science. 2020. link Times cited: 4 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 J. A. Desai, A. S. Bandyopadhyay, M. Min, G. Sáenz, and A. Kaul, “A photo-capacitive sensor operational from 6 K to 350 K with a solution printable, thermally-robust hexagonal boron nitride (h-BN) dielectric and conductive graphene electrodes,” Applied Materials Today. 2020. link Times cited: 16 X.-song Huang, X. Dong, L. Liu, and P. Li, “An improved modified embedded-atom method potential to fit the properties of silicon at high temperature,” Computational Materials Science. 2018. link Times cited: 5 B. Liu, H. Zhang, J. Tao, Z. R. Liu, X. Chen, and Y. Zhang, “Development of a second-nearest-neighbor modified embedded atom method potential for silicon–phosphorus binary system,” Computational Materials Science. 2016. link Times cited: 8 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 B.-J. Lee, W. Ko, H.-K. Kim, and E.-H. Kim, “The modified embedded-atom method interatomic potentials and recent progress in atomistic simulations,” Calphad-computer Coupling of Phase Diagrams and Thermochemistry. 2010. link Times cited: 137 G. Grochola, S. Russo, and I. Snook, “A modified embedded atom method interatomic potential for alloy SiGe,” Chemical Physics Letters. 2010. link Times cited: 5 S.-G. Kim et al., “Semi-Empirical Potential Methods for Atomistic Simulations of Metals and Their Construction Procedures,” Journal of Engineering Materials and Technology-transactions of The Asme. 2009. link Times cited: 20 Abstract: General theory of semi-empirical potential methods including… read more Abstract: General theory of semi-empirical potential methods including embedded-atom method and modified-embedded-atom method (MEAM) is reviewed. The procedures to construct these potentials are also reviewed. A multi-objective optimization (MOO) procedure has been developed to construct MEAM potentials with minimal manual fitting. This procedure has been applied successfully to develop a new MEAM potential for magnesium. The MOO procedure is designed to optimally reproduce multiple target values that consist of important material properties obtained from experiments and first-principle calculations based on density-functional theory. The optimized target quantities include elastic constants, cohesive energies, surface energies, vacancy-formation energies, and the forces on atoms in a variety of structures. The accuracy of the present potential is assessed by computing several material properties of Mg including their thermal properties. We found that the new MEAM potential shows a significant improvement over previously published potentials, especially for the atomic forces and melting temperature calculations. read less M. Zhao, M. Iron, P. Staszewski, N. E. Schultz, R. Valero, and D. Truhlar, “Valence-Bond Order (VBO): A New Approach to Modeling Reactive Potential Energy Surfaces for Complex Systems, Materials, and Nanoparticles.,” Journal of chemical theory and computation. 2009. link Times cited: 12 Abstract: The extension of molecular mechanics to reactive systems, me… read more Abstract: The extension of molecular mechanics to reactive systems, metals, and covalently bonded clusters with variable coordination numbers requires new functional forms beyond those popular for organic chemistry and biomolecules. Here we present a new scheme for reactive molecular mechanics, which is denoted as the valence-bond order model, for approximating reactive potential energy surfaces in large molecules, clusters, nanoparticles, solids, and other condensed-phase materials, especially those containing metals. The model is motivated by a moment approximation to tight binding molecular orbital theory, and we test how well one can approximate potential energy surfaces with a very simple functional form involving only interatomic distances with no explicit dependence on bond angles or dihedral angles. For large systems the computational requirements scale linearly with system size, and no diagonalizations or iterations are required; thus the method is well suited to large-scale simulations. The method is illustrated here by developing a force field for particles and solids composed of aluminum and hydrogen. The parameters were optimized against both interaction energies and relative interaction energies. The method performs well for pure aluminum clusters, nanoparticles, and bulk lattices and reasonably well for pure hydrogen clusters; the mean unsigned error per atom for the aluminum-hydrogen clusters is 0.1 eV/atom. read less B.-J. Lee, T.-H. Lee, and S.-J. Kim, “A modified embedded-atom method interatomic potential for the Fe–N system: A comparative study with the Fe–C system,” Acta Materialia. 2006. link Times cited: 72 Y.-M. Kim, B.-J. Lee, and M. Baskes, “Modified embedded-atom method interatomic potentials for Ti and Zr,” Physical Review B. 2006. link Times cited: 193 Abstract: Semiempirical interatomic potentials for hcp elements, Ti an… read more Abstract: Semiempirical interatomic potentials for hcp elements, Ti and Zr, have been developed based on the MEAM (modified embedded-atom method) formalism. The new potentials do not cause the stability problem previously reported in MEAM for hcp elements, and describe wide range of physical properties (bulk properties, point defect properties, planar defect properties, and thermal properties) of pure Ti and Zr, in good agreement with experimental information. The applicability of the potentials to atomistic approaches for investigation of various materials behavior (slip, irradiation, amorphous behavior, etc.) in Ti or Zr-based alloys is demonstrated by showing that the related material properties are correctly reproduced using the present potentials and that the potentials can be easily extended to multicomponent systems. read less M. Zacate, “Modified embedded-atom method potential for cadmium,” Hyperfine Interactions. 2019. link Times cited: 0 L. N. Abdulkadir, K. Abou-El-Hossein, A. I. Jumare, M. Liman, T. A. Olaniyan, and P. B. Odedeyi, “Review of molecular dynamics/experimental study of diamond-silicon behavior in nanoscale machining,” The International Journal of Advanced Manufacturing Technology. 2018. link Times cited: 38 L. N. Abdulkadir, K. Abou-El-Hossein, A. I. Jumare, M. Liman, T. A. Olaniyan, and P. B. Odedeyi, “Review of molecular dynamics/experimental study of diamond-silicon behavior in nanoscale machining,” The International Journal of Advanced Manufacturing Technology. 2018. link Times cited: 0 J. P. Mendez, M. Ponga, and M. Ortiz, “Diffusive molecular dynamics simulations of lithiation of silicon nanopillars,” Journal of the Mechanics and Physics of Solids. 2018. link Times cited: 21 L. Hale, Z. Trautt, and C. Becker, “Evaluating variability with atomistic simulations: the effect of potential and calculation methodology on the modeling of lattice and elastic constants,” Modelling and Simulation in Materials Science and Engineering. 2018. link Times cited: 40 Abstract: Atomistic simulations using classical interatomic potentials… read more Abstract: Atomistic simulations using classical interatomic potentials are powerful investigative tools linking atomic structures to dynamic properties and behaviors. It is well known that different interatomic potentials produce different results, thus making it necessary to characterize potentials based on how they predict basic properties. Doing so makes it possible to compare existing interatomic models in order to select those best suited for specific use cases, and to identify any limitations of the models that may lead to unrealistic responses. While the methods for obtaining many of these properties are often thought of as simple calculations, there are many underlying aspects that can lead to variability in the reported property values. For instance, multiple methods may exist for computing the same property and values may be sensitive to certain simulation parameters. Here, we introduce a new high-throughput computational framework that encodes various simulation methodologies as Python calculation scripts. Three distinct methods for evaluating the lattice and elastic constants of bulk crystal structures are implemented and used to evaluate the properties across 120 interatomic potentials, 18 crystal prototypes, and all possible combinations of unique lattice site and elemental model pairings. Analysis of the results reveals which potentials and crystal prototypes are sensitive to the calculation methods and parameters, and it assists with the verification of potentials, methods, and molecular dynamics software. The results, calculation scripts, and computational infrastructure are self-contained and openly available to support researchers in performing meaningful simulations. read less T. Prasanthi, C. Sudha, and S. Saroja, “Molecular Dynamics Simulation of Diffusion of Fe in HCP Ti Lattice,” Transactions of the Indian Institute of Metals. 2018. link Times cited: 2 S. Liu et al., “Refinement effect of TiC on ferrite by molecular statics/dynamics simulations and first-principles calculations,” Journal of Alloys and Compounds. 2018. link Times cited: 3 F. Montero-Chacón et al., “Multiscale thermo-mechanical analysis of multi-layered coatings in solar thermal applications,” Finite Elements in Analysis and Design. 2017. link Times cited: 16 M. Zacate, “Indium-defect interactions in FCC and BCC metals studied using the modified embedded atom method,” Hyperfine Interactions. 2016. link Times cited: 1 T. Fang, W.-J. Chang, Y.-L. Feng, and C. Weng, “Tensile fracture of graphene nanoribbons encapsulated in single-walled carbon nanotubes,” Acta Mechanica. 2016. link Times cited: 4 S. Banerjee, I. Dutta, and B. Majumdar, “A molecular dynamics evaluation of the effect of dopant addition on grain boundary diffusion in tin: Implication for whisker growth,” Materials Science and Engineering A-structural Materials Properties Microstructure and Processing. 2016. link Times cited: 11 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 R. Guo and B. Huang, “Approaching the alloy limit of thermal conductivity in single-crystalline Si-based thermoelectric nanocomposites: A molecular dynamics investigation,” Scientific Reports. 2015. link Times cited: 18 J. Chun and B. Lee, “Atomistic calculations of mechanical properties of Ni-Ti-C metallic glass systems,” Journal of Mechanical Science and Technology. 2013. link Times cited: 3 T. Ito, T. Arima, M. Himi, and H. Yugo, “Atomistic simulations on the interfacial interaction of metallic fuel and structural materials in SFRs - molecular dynamics model for Pu-Fe system,” Journal of Nuclear Science and Technology. 2013. link Times cited: 2 Abstract: Interaction between metallic fuel and steel structures is on… read more Abstract: Interaction between metallic fuel and steel structures is one of the predominant phenomena in the progress of core disruptive accidents of Sodium-cooled fast reactor. In this study, the atomic diffusion across the interface between Pu and Fe was investigated by using molecular dynamics. The simulation was performed by using Modified Embedded Atom Method (MEAM). The interactions between plutonium and iron atoms were calculated by using the newly developed potential model determined so as to reproduce the material properties of PuFe2 and Pu6Fe. The material properties of the compounds predicted with the developed potential were in good agreement with the referenced data. The dissolution or melting at the interface between solid Fe and solid or liquid Pu were simulated by contacting semi-infinite slabs (or liquid layer) of them. Dissolution was observed for all the tested temperature conditions from 800 K up to 1700 K. The melting at the interface was also observed on the interface between solid Fe and PuFe2 slabs at the temperature approximately 100 K below the melting temperature of PuFe2 obtained based on the present model. read less J. Chun and B. Lee, “Atomistic calculations of mechanical properties of Ni-Ti-C metallic glass systems,” Journal of Mechanical Science and Technology. 2013. link Times cited: 0 L. Pizzagalli et al., “A new parametrization of the Stillinger–Weber potential for an improved description of defects and plasticity of silicon,” Journal of Physics: Condensed Matter. 2013. link Times cited: 66 Abstract: A new parametrization of the widely used Stillinger–Weber po… read more Abstract: A new parametrization of the widely used Stillinger–Weber potential is proposed for silicon, allowing for an improved modelling of defects and plasticity-related properties. The performance of the new potential is compared to the original version, as well as to another parametrization (Vink et al 2001 J. Non-Cryst. Solids, 282 248), in the case of several situations: point defects and dislocation core stability, threshold displacement energies, bulk shear, generalized stacking fault energy surfaces, fracture, melting temperature, amorphous structure, and crystalline phase stability. A significant improvement is obtained in the case of dislocation cores, bulk behaviour under high shear stress, the amorphous structure, and computation of threshold displacement energies, while most of the features of the original version (elastic constants, point defects) are retained. However, despite a slight improvement, a complex process like fracture remains difficult to model. read less W. Ko, N. Kim, and B.-J. Lee, “Atomistic modeling of an impurity element and a metal–impurity system: pure P and Fe–P system,” Journal of Physics: Condensed Matter. 2012. link Times cited: 23 Abstract: An interatomic potential for pure phosphorus, an element tha… read more Abstract: An interatomic potential for pure phosphorus, an element that has van der Waals, covalent and metallic bonding character, simultaneously, has been developed for the purpose of application to metal–phosphorus systems. As a simplification, the van der Waals interaction, which is less important in metal–phosphorus systems, was omitted in the parameterization process and potential formulation. On the basis of the second-nearest-neighbor modified embedded-atom method (2NN MEAM) interatomic potential formalism applicable to both covalent and metallic materials, a potential that can describe various fundamental physical properties of a wide range of allotropic or transformed crystalline structures of pure phosphorus could be developed. The potential was then extended to the Fe–P binary system describing various physical properties of intermetallic compounds, bcc and liquid alloys, and also the segregation tendency of phosphorus on grain boundaries of bcc iron, in good agreement with experimental information. The suitability of the present potential and the parameterization process for atomic scale investigations about the effects of various non-metallic impurity elements on metal properties is demonstrated. read less B. Jelinek et al., “Modified embedded atom method potential for Al, Si, Mg, Cu, and Fe alloys,” Physical Review B. 2011. link Times cited: 218 Abstract: A set of modified embedded-atom method (MEAM) potentials for… read more Abstract: A set of modified embedded-atom method (MEAM) potentials for the interactions between Al, Si, Mg, Cu, and Fe was developed from a combination of each element's MEAM potential in order to study metal alloying. Previously published MEAM parameters of single elements have been improved for better agreement to the generalized stacking fault energy (GSFE) curves when compared with ab initio generated GSFE curves. The MEAM parameters for element pairs were constructed based on the structural and elastic properties of element pairs in the NaCl reference structure garnered from ab initio calculations, with adjustment to reproduce the ab initio heat of formation of the most stable binary compounds. The new MEAM potentials were validated by comparing the formation energies of defects, equilibrium volumes, elastic moduli, and heat of formation for several binary compounds with ab initio simulations and experiments. Single elements in their ground-state crystal structure were subjected to heating to test the potentials at elevated temperatures. An Al potential was modified to avoid formation of an unphysical solid structure at high temperatures. The thermal expansion coefficient of a compound with the composition of AA 6061 alloy was evaluated and compared with experimental values. MEAM potential tests performed in this work, utilizing the universal atomistic simulation environment (ASE), are distributed to facilitate reproducibility of the results. read less H.-K. Kim, W. Jung, and B.-J. Lee, “Modified embedded-atom method interatomic potentials for the Nb-C, Nb-N, Fe-Nb-C, and Fe-Nb-N systems,” Journal of Materials Research. 2010. link Times cited: 21 Abstract: Modified embedded-atom method (MEAM) interatomic potentials … read more Abstract: Modified embedded-atom method (MEAM) interatomic potentials for Nb-C, Nb-N, Fe-Nb-C, and Fe-Nb-N systems have been developed based on the previously developed MEAM potentials for lower order systems. The potentials reproduce various fundamental physical properties (structural properties, elastic properties, thermal properties, and surface properties) of NbC and NbN, and interfacial energy between bcc Fe and NbC or NbN, in generally good agreement with higher-level calculations or experimental information. The applicability of the present potentials to atomic-level investigations to the precipitation behavior of complex-carbonitrides (Nb,Ti)(C,N) as well as NbC and NbN, and their effects on the mechanical properties of steels are also discussed. read less E. Lee and B.-J. Lee, “Modified embedded-atom method interatomic potential for the Fe–Al system,” Journal of Physics: Condensed Matter. 2010. link Times cited: 100 Abstract: An interatomic potential for the Fe–Al binary system has bee… read more Abstract: An interatomic potential for the Fe–Al binary system has been developed based on the modified embedded-atom method (MEAM) potential formalism. The potential can describe various fundamental physical properties of Fe–Al binary alloys—structural, elastic and thermodynamic properties, defect formation behavior and interactions between defects—in reasonable agreement with experimental data or higher-level calculations. The applicability of the potential to atomistic investigations of various defect formation behaviors and their effects on the mechanical properties of high aluminum steels as well as Fe–Al binary alloys is demonstrated. read less Y. Mishin, M. Asta, and J. Li, “Atomistic modeling of interfaces and their impact on microstructure and properties,” Acta Materialia. 2010. link Times cited: 418 T. Nakajima and K. Shintani, “Molecular dynamics study of energetics of graphene flakes,” Journal of Applied Physics. 2009. link Times cited: 18 Abstract: Molecular dynamics simulations for graphene flakes of variou… read more Abstract: Molecular dynamics simulations for graphene flakes of various shapes are performed. The equilibrium structures of graphene flakes are obtained. Round, hexagonal, and rectangular graphene flakes are dealt with, and their sizes are varied from a few angstroms to 200 A. It is shown that for round and hexagonal graphene flakes of small size, the edge configuration influences their energy in equilibrium. Graphene nanoribbons (GNRs) of various aspect ratios are equilibrated at low temperature. The energies of the equilibrated graphene flakes with zigzag (ZZ) edges are lower than the energies of the equilibrated graphene flakes with armchair (AC) edges. This result corresponds to the scanning tunneling microscopy observations in the literature. The atomic bonds on the edges of graphene flakes with both edge configurations are reconstructed. The bond lengths of such reconstructed edges are smaller than the lengths of the atomic bonds inside them. Therefore, free graphene flakes undergo compressive edge stress and... read less B.-J. Lee, “A Semi-Empirical Atomistic Approach in Materials Research,” Journal of Phase Equilibria and Diffusion. 2009. link Times cited: 3 E. C. Do, Y.-H. Shin, and B.-J. Lee, “Atomistic modeling of III–V nitrides: modified embedded-atom method interatomic potentials for GaN, InN and Ga1−xInxN,” Journal of Physics: Condensed Matter. 2009. link Times cited: 26 Abstract: Modified embedded-atom method (MEAM) interatomic potentials … read more Abstract: Modified embedded-atom method (MEAM) interatomic potentials for the Ga–N and In–N binary and Ga–In–N ternary systems have been developed based on the previously developed potentials for Ga, In and N. The potentials can describe various physical properties (structural, elastic and defect properties) of both zinc-blende and wurtzite-type GaN and InN as well as those of constituent elements, in good agreement with experimental data or high-level calculations. The potential can also describe the structural behavior of Ga1−xInxN ternary nitrides reasonably well. The applicability of the potentials to atomistic investigations of atomic/nanoscale structural evolution in Ga1−xInxN multi-component nitrides during the deposition of constituent element atoms is discussed. read less G. Elsharkawy and F. Shehadeh, “MODELING CRYSTALLINE STRUCTURE FOR METALS USING A THREE DIMENSIONAL SIMULATION CODE: PART I.” 2008. link Times cited: 0 Abstract: The field of crystalline structure research is considered as… read more Abstract: The field of crystalline structure research is considered as an important field in material technology for making a good decision on mechanical engineering design. This paper presents a code for simulating a crystal structure of crystalline materials. This code enables to avoid implications due to difficulty of analytical methods. The 3D of a crystalline structure for a body-centered cube (BCC) Fe-metal lattice is simulated. The physical inputs into the model are number of atoms, atomic volume, and vacancyformation energy. This code simulates the deviation of atoms orientation as well as the estimation of relative embedded energy at different temperature values. The new atom poistions have been traced, also, the transition phase of Fe crystalline structure is pointed out. read less A. P. Moore, C. Deo, M. Baskes, M. Okuniewski, and D. McDowell, “Understanding the uncertainty of interatomic potentials’ parameters and formalism,” Computational Materials Science. 2017. link Times cited: 17 Z. Cui, F. Gao, Z. Cui, and J. Qu, “Developing a second nearest-neighbor modified embedded atom method interatomic potential for lithium,” Modelling and Simulation in Materials Science and Engineering. 2011. link Times cited: 66 Abstract: This paper reports the development of a second nearest-neigh… read more Abstract: This paper reports the development of a second nearest-neighbor modified embedded atom method (2NN MEAM) interatomic potential for lithium (Li). The 2NN MEAM potential contains 14 adjustable parameters. For a given set of these parameters, a number of physical properties of Li were predicted by molecular dynamics (MD) simulations. By fitting these MD predictions to their corresponding values from either experimental measurements or ab initio simulations, these adjustable parameters in the potential were optimized to yield an accurate and robust interatomic potential. The parameter optimization was carried out using the particle swarm optimization technique. Finally, the newly developed potential was validated by calculating a wide range of material properties of Li, such as thermal expansion, melting temperature, radial distribution function of liquid Li and the structural stability at finite temperature by simulating the disordered–ordered transition. read less
Funding	Award Number: M1-0213-04-0002 Funder: Ministry of Science and Technology of Korea

Short KIM ID The unique KIM identifier code.	MO_996970420049_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.	MEAM_LAMMPS_LeeLee_2005_C__MO_996970420049_001
DOI	10.25950/dc72e397 https://doi.org/10.25950/dc72e397 https://commons.datacite.org/doi.org/10.25950/dc72e397
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_LeeLee_2005_C__MO_996970420049_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 5.05246e-09 compared with a machine precision of 2.22045e-16. The letter grade was based on 'score=log10(error/eps)', with ranges A=[0, 7.5], B=(7.5, 10.0], C=(10.0, 12.5], D=(12.5, 15.0), F>15.0. 'A' is the best grade, and 'F' indicates failure.	vc-forces-numerical-derivative	consistency	Forces computed by the model agree with numerical derivatives of the energy; see full description.	Results	Files
F The model is C^0 continuous. This means that the model has continuous energy, but a discontinuous first derivative.	vc-dimer-continuity-c1	informational	The energy versus separation relation of a pair of atoms is C1 continuous (i.e. the function and its first derivative are continuous); see full description.	Results	Files
P Model energy and forces are invariant with respect to rigid-body motion (translation and rotation) for all configurations the model was able to compute.	vc-objectivity	informational	Total energy is unchanged and forces transform correctly under rigid-body translation and rotation; see full description.	Results	Files
P Model energy has inversion symmetry for all configurations the model was able to compute.	vc-inversion-symmetry	informational	Total energy is unchanged and forces change sign when inverting a configuration through the origin; see full description.	Results	Files
P No memory leak detected.	vc-memory-leak	informational	The model code does not have memory leaks (i.e. it releases all allocated memory at the end); see full description.	Results	Files
P All threads give identical results for tested case. Model appears to be thread-safe.	vc-thread-safe	mandatory	The model returns the same energy and forces when computed in serial and when using parallel threads for a set of configurations. Note that this is not a guarantee of thread safety; see full description.	Results	Files
P Unit conversion successful	vc-unit-conversion	mandatory	The model is able to correctly convert its energy and/or forces to different unit sets; see full description.	Results	Files

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

Species: 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.

Species: C

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: 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.

Species: C

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

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

Cubic Crystal Basic Properties Table

Species: C

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 C v004	view	3607
Cohesive energy versus lattice constant curve for diamond C v004	view	3902
Cohesive energy versus lattice constant curve for fcc C v004	view	3819
Cohesive energy versus lattice constant curve for sc C v004	view	3819

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 C at zero temperature v006	view	27262
Elastic constants for diamond C at zero temperature v001	view	29321
Elastic constants for fcc C at zero temperature v006	view	13367
Elastic constants for sc C at zero temperature v006	view	32688

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 C in AFLOW crystal prototype A_cF16_227_c v002	view	207799
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cF240_202_h2i v002	view	1715799
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cF8_227_a v002	view	135313
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cI16_206_c v002	view	94897
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cI16_229_f v002	view	92051
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cI8_214_a v002	view	64527
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cP1_221_a v002	view	75314
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cP20_221_gj v002	view	77044
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP12_194_bc2f v002	view	46481
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP12_194_e2f v002	view	56142
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP16_194_e3f v002	view	47393
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP2_191_c v002	view	96851
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP4_194_bc v002	view	74062
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP4_194_f v002	view	83338
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP8_194_ef v002	view	46421
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR10_166_5c v002	view	65682
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR14_166_7c v002	view	55170
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR2_166_c v002	view	44173
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR4_166_2c v002	view	76639
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR60_166_2h4i v002	view	570632
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oC16_65_mn v002	view	191151
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oC16_65_pq v002	view	81661
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oC8_65_gh v002	view	92909
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oC8_67_m v002	view	77670
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oI120_71_lmn6o v002	view	595148
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_tI8_139_h v002	view	68909

LatticeConstant2DHexagonalEnergy__TD_034540307932_002

Cohesive energy and equilibrium lattice constant of hexagonal 2D crystalline layers v002

Creators: Ilia Nikiforov
Contributor: ilia
Publication Year: 2019
DOI: https://doi.org/10.25950/dd36239b

Given atomic species and structure type (graphene-like, 2H, or 1T) of a 2D hexagonal monolayer crystal, as well as an initial guess at the lattice spacing, this Test Driver calculates the equilibrium lattice spacing and cohesive energy using Polak-Ribiere conjugate gradient minimization in LAMMPS

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)
Cohesive energy and equilibrium lattice constant of graphene v002		view	736

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	21865
Equilibrium zero-temperature lattice constant for diamond C v007	view	10503
Equilibrium zero-temperature lattice constant for fcc C v007	view	16123
Equilibrium zero-temperature lattice constant for sc C v007	view	11558

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	32761

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 diamond C at 293.15 K under a pressure of 0 MPa v002		view	3023447

Errors

ElasticConstantsHexagonal__TD_612503193866_004

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

EquilibriumCrystalStructure__TD_457028483760_000

Test	Error Categories	Link to Error page
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP16_194_e3f v000	other	view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP2_191_c v000	other	view

EquilibriumCrystalStructure__TD_457028483760_002

Test	Error Categories	Link to Error page
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_mC16_12_4i v002	other	view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oP16_62_4c v002	other	view

Files

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

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MEAM_LAMMPS_LeeLee_2005_C__MO_996970420049_001.txz	Tar+XZ	Linux and OS X archive
MEAM_LAMMPS_LeeLee_2005_C__MO_996970420049_001.zip	Zip	Windows archive

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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_LeeLee_2005_C__MO_996970420049_001

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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