MEAM Potential for the Fe-Cu system developed by Lee et al. (2005) v002

Byeong-Joo Lee; Brian D. Wirth; Jae-Hyeok Shim; Junhyun Kwon; Sang Chul Kwon; Jun-Hwa Hong

doi:10.25950/3a47c45a

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MEAM_LAMMPS_LeeWirthShim_2005_FeCu__MO_063626065437_002

Interatomic potential for Copper (Cu), Iron (Fe).
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Title A single sentence description.	MEAM Potential for the Fe-Cu system developed by Lee et al. (2005) 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.	A modified embedded-atom method (MEAM) interatomic potential for the Fe−Cu binary system has been developed using previously developed MEAM potentials of Fe and Cu. The Fe−Cu potential was determined by fitting to data on the mixing enthalpy and the composition dependencies of the lattice parameters in terminal solid solutions. The potential gives a value of 0.65eV for the dilute heat of solution and reproduces the increase of lattice parameter of Fe with addition of Cu in good agreement with experiments. The potential was used to investigate the primary irradiation defect formation in pure Fe and Fe−0.5at.%Cu alloy by a molecular dynamics cascade simulation study with a PKA energy of 2keV at 573K. In the paper (Lee et al., Phys. Rev. B, 2005), a tendency for self-interstitial atom-Cu binding, the formation of mixed (Fe−Cu) dumbbells and even Cu−Cu dumbbells was observed.
Species The supported atomic species.	Cu, Fe
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	Byeong-Joo Lee Brian D. Wirth Jae-Hyeok Shim Junhyun Kwon Sang Chul Kwon Jun-Hwa Hong
Published on KIM	2023
How to Cite	This Model originally published in [1] is archived in OpenKIM [2-5]. [1] Lee B-J, Wirth BD, Shim J-H, Kwon J, Kwon SC, Hong J-H. Modified embedded-atom method interatomic potential for the Fe- Cu alloy system and cascade simulations on pure Fe and Fe- Cu alloys. Physical Review B. 2005;71(18):184205. doi:10.1103/PhysRevB.71.184205 — (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, Wirth BD, Shim J-H, Kwon J, Kwon SC, Hong J-H. MEAM Potential for the Fe-Cu system developed by Lee et al. (2005) v002. OpenKIM; 2023. doi:10.25950/3a47c45a [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. 50 Citations (33 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 . H.-S. Do and B.-J. Lee, “Origin of radiation resistance in multi-principal element alloys,” Scientific Reports. 2018. link Times cited: 38 C. D. Cruz, P. Chantrenne, R. Veiga, M. Perez, and X. Kleber, “Modified embedded-atom method interatomic potential and interfacial thermal conductance of Si-Cu systems: A molecular dynamics study,” Journal of Applied Physics. 2013. link Times cited: 7 Abstract: Thermal contact conductance of metal-dielectric systems is a… read more Abstract: Thermal contact conductance of metal-dielectric systems is a key parameter that has to be taken into account for the design and reliability of nanostructured microelectronic systems. This paper aims to predict this value for Si-Cu interfaces using molecular dynamics simulations. To achieve this goal, a modified embedded atom method interatomic potential for Si-Cu system has been set based upon previous MEAM potentials for pure Cu and pure Si. The Si-Cu cross potential is determined by fitting key properties of the alloy to results obtained by ab initio calculations. It has been further evaluated by comparing the structure and energies of Cu dimmers in bulk Si and CumSin clusters to ab initio calculations. The comparison between MD and ab initio calculation also concerns the energy barrier of Cu migration along the (110) channel in bulk Si. Using this interatomic potential, non equilibrium molecular dynamics has been performed to calculate the thermal contact conductance of a Si-Cu interface at different t... read less H. Hou, R. Wang, J. Wang, X. Liu, G. Chen, and P. Huang, “An analytic bond-order potential for the Fe–Cu system,” Modelling and Simulation in Materials Science and Engineering. 2012. link Times cited: 5 Abstract: An angular-dependent analytic bond-order potential (ABOP) fo… read more Abstract: An angular-dependent analytic bond-order potential (ABOP) for copper and Fe–Cu system was developed, based on the ABOP of pure iron introduced by Müller et al (2007 J. Phys.: Condens. Matter 19 326220). The potential parameters for the present ABOP model of copper were determined by fitting to the experimental data of the basic properties of fcc Cu and ab initio calculated properties of bcc Cu. The model predicts the vacancy formation energy in good agreement with the experimental result, although no vacancy formation information was used in the fitting of the model parameters. The melting point of Cu is also properly reproduced. The Fe–Cu binary system was described by adding two independent cross parameters in the potential model. The cross parameters were fitted using the ab initio data of the formation energies and lattice parameters of fictitious Fe–Cu alloys. The potential was applied to investigate the point defects and small defect clusters in dilute Fe–Cu alloys. The results were compared with the ab initio data and the values obtained with other potentials. read less C. Yang, Y.-chao Liang, L.-li Zhou, Z.-an Tian, Q. Chen, and Y. Mo, “Strengthening mechanism and plasticity deformation of crystalline/amorphous Cu3Fe/Fe3Cu nanolayered composite,” Physica B: Condensed Matter. 2023. link Times cited: 0 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 D. Tramontina et al., “Probing radiation resistance in simulated metallic core–shell nanoparticles,” Computational Materials Science. 2023. link Times cited: 0 Z. Sharipov et al., “Simulation of the Interaction Processes between Copper Nanoclusters and Metal Targets with Pore-Type Defects,” Journal of Surface Investigation: X-ray, Synchrotron and Neutron Techniques. 2022. link Times cited: 0 Y. Deng et al., “Molecular dynamics simulation of the growth and diffusion mechanisms of Fe–Cu bimetallic nanoparticles,” Philosophical Magazine. 2022. link Times cited: 1 Abstract: ABSTRACT In accordance with the molecular dynamic simulation… read more Abstract: ABSTRACT In accordance with the molecular dynamic simulation and nudged elastic band method, the surface diffusion and growth of Fe–Cu nanoparticles were studied, respectively, using Large-scale Atomic/Molecular Massively Parallel Simulator code. Results showed that a single Cu adatom diffused on the surface of the Fe substrate mainly via the hopping mechanism and nearly did not exchange with the substrate atoms. In the Cu substrate, when interfacet diffusion of a Fe adatom on the surface was activated, the system energy evidently decreased after the exchange mechanism was chosen. At low temperatures, the metastable core–shell structure of FeshellCucore nanoparticles was obtained by simulating the deposition of Fe on Cu substrate. For the growth of Cu on Fe substrate, FecoreCushell nanoparticles could be formed and they gradually evolved into Wulff-like structures with depositing Cu atoms. The Monte Carlo calculation further showed that the stable configuration of Fe–Cu nanoparticles is FecoreCushell when the concentration of Cu atoms is small. With the increase of Cu atomic ratio (enough to cover the surface), the quasi-Janus was the stable structure in Fe–Cu nanoparticles. read less Z. Aitken, V. Sorkin, Z. Yu, S. Chen, Z. Wu, and Y.-W. Zhang, “Modified embedded-atom method potentials for the plasticity and fracture behaviors of unary fcc metals,” Physical Review B. 2021. link Times cited: 5 J. Zhu, T. Zhang, Y. Yang, and C. Liu, “Phase field study of the copper precipitation in Fe-Cu alloy,” Acta Materialia. 2019. link Times cited: 33 X. Duan, B. He, M. Guo, Z. Liu, Y. Wen, and B. Shan, “Lattice inversion modified embedded atom method for FCC metals,” Computational Materials Science. 2018. link Times cited: 8 C.-jun Wu, B.-J. Lee, and X. Su, “Modified embedded-atom interatomic potential for Fe-Ni, Cr-Ni and Fe-Cr-Ni systems,” Calphad-computer Coupling of Phase Diagrams and Thermochemistry. 2017. link Times cited: 60 I. Hijazi and Y. H. Park, “Mixed intermetallic potentials for Fe-Cu compounds,” Molecular Simulation. 2016. link Times cited: 0 Abstract: Metastable Fe-Cu alloys are of considerable scientific inter… read more Abstract: Metastable Fe-Cu alloys are of considerable scientific interest, and an efficient interatomic potential is crucial for reliable atomistic simulations. Interatomic potentials developed for pure Fe and pure Cu are difficult to mix for the Fe-Cu alloys since the analytic function form of pure Fe is not of the same type of pure Cu potential. Additionally, elemental potentials taken from alloy descriptions may not work well for the pure species. This is particularly true if the elements were fit for compounds instead of being optimised separately. In this article, we present compatible analytic function forms that work for pure species and are easily mixed with two adjustable parameters for their alloys. We tested the proposed potentials to make sure that the performance is adequate for pure species as well as their alloys. The predicted values were in good agreement with experimental results. read less 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 S. B. Luo, W. Wang, L. Li, Z. Xia, and B. Wei, “Dendritic Growth Characteristics of Cu-Rich Zone within Phase Separated Fe50Cu50 Alloy,” Materials Science Forum. 2015. link Times cited: 0 Abstract: The undercooled Fe50Cu50 alloy experiences a metastable liqu… read more Abstract: The undercooled Fe50Cu50 alloy experiences a metastable liquid phase separation and separates into a Fe-rich zone and a Cu-rich zone within the gravity field. The growth characteristics of the Cu-rich zone were investigated by the glass fluxing method, and the achieved undercooling range was 20−261 K. The volume fraction of the Cu-rich zone decreases with the enhancement of the bulk undercooling. The microstructural morphologies of the Cu-rich zone are similar at all the undercooling conditions, that is, αFe dendrites and particles are distributed inside (Cu) phase matrix. The secondary dendritic arm spacing of αFe dendrites decreases with the increase in bulk undercooling. The growth mechanism of αFe dendrites was analyzed by using the LKT/BCT dendritic growth theory. The dendritic growth in the Cu-rich zone is mainly controlled by solute diffusion so that the dendritic growth velocity is only several millimeters per second. Besides, the calculated results indicate that there is only inconspicuous solute trapping during the solidification of Cu-rich zone. read less X. Duan, B. Zhou, R. Chen, H. Zhou, Y. Wen, and B. Shan, “Development of lattice inversion modified embedded atom method and its applications,” Current Applied Physics. 2014. link Times cited: 11 T. Szykowny, T. Giętka, Ł. Romanowski, and M. Trepczyńska-Łent, “A Study of Effects of Precipitation Hardening of Low-Alloy Copper-Nickel Spheroidal Cast Iron,” Archives of Foundry Engineering. 2014. link Times cited: 5 Abstract: One type of spheroidal cast iron, with additions of 0.51% Cu… read more Abstract: One type of spheroidal cast iron, with additions of 0.51% Cu and 0.72% Ni, was subjected to precipitati on hardening. Assuming that the greatest increase in hardness after the shortest ti me of ageing is facilitated by chemical homogenisat ion and fragmentation of cast iron grain matrix, precipitation hardening after pre-nor malisation was executed. Hardness (HB), microhardness (HV), qualitative and quantitative metalographic (LM, SEM) and X-ray structural (XRD) tests were performed. The acquired resu lt of 13.2% increase in hardness after ca. 5-hour ageing of pre-normalised cast iron confirmed the assumption. read less A. Oluwajobi and X. Chen, “Effects of interatomic potentials on the determination of the minimum depth of cut in nanomachining,” International Journal of Abrasive Technology. 2013. link Times cited: 4 Abstract: The minimum depth of cut (MDC) is a major limiting factor on… read more Abstract: The minimum depth of cut (MDC) is a major limiting factor on achievable accuracy in nanomachining, because the generated surface roughness is primarily attributed to the ploughing process when the uncut chip thickness is less than the MDC. This paper presents the material removal in a nanomachining process, where a sharp diamond tool with an edge radius of few atoms acts on a crystalline copper workpiece. The molecular dynamics (MD) simulation results show the phenomena of rubbing, ploughing and cutting. The formation of chip occurred from the depth of cut thickness of 1~1.5 nm. Also, the effects of the interatomic potentials on the MDC have been presented. read less 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 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 A. Oluwajobi and X. Chen, “The fundamentals of modelling abrasive machining using molecular dynamics,” International Journal of Abrasive Technology. 2010. link Times cited: 17 Abstract: The development of ultra-precision processes which can achie… read more Abstract: The development of ultra-precision processes which can achieve excellent surface finish and tolerance at the nanometre level is now a critical requirement for many industrial applications. At present, it is very difficult to observe the diverse microscopic physical phenomena occurring in nanometric machining through experiments. The use of molecular dynamics (MD) simulation has proved to be an effective tool for the prediction and the analysis of these processes at the nanometre scale. The crucial task in a MD simulation is the selection of the potential function. The lack of clear understanding about the scope and the limitations of a given potential function may lead to nonsensical results. This article presents the backgrounds of popular potentials used in the modelling of materials processes and the algorithms for the solution of the equations encountered in the simulation. Current applications of MD in abrasive machining are reviewed. read less H. Wang, J. Chang, and B. Wei, “Density and related thermophysical properties of metastable liquid Ni–Cu–Fe ternary alloys,” Physics Letters A. 2010. link Times cited: 11 Z. Chen, N. Kioussis, N. Ghoniem, and D. Seif, “Strain-field effects on the formation and migration energies of self interstitials in α -Fe from first principles,” Physical Review B. 2010. link Times cited: 47 Abstract: Ab initio electronic structure calculations are employed to … read more Abstract: Ab initio electronic structure calculations are employed to study the stability and mobility of mono-self interstitial atoms (SIA) in $\ensuremath{\alpha}\text{-Fe}$ under external deformation. The ab initio results indicate that the volumetric and uniaxial strain dependences of the SIA formation energy are different in the expansion and compression regimes, in contrast to the linear behavior in continuum elasticity theory. We find a $⟨111⟩\ensuremath{\rightarrow}⟨100⟩$ SIA reorientation mechanism induced by uniaxial expansion which proceeds via $⟨11x⟩{\ensuremath{\mid}}_{x=2.7}$ configuration. Volumetric and uniaxial deformations are also found to have a considerable influence on the migration paths and activation energy barriers for the $⟨110⟩{110}\ensuremath{\leftrightarrow}⟨100⟩{100}$ transformation and the $⟨111⟩\ensuremath{\leftrightarrow}⟨100⟩$ reorientation. The results reveal that (i) the volumetric expansion (compression) decreases (increases) substantially the migration energy barrier and renders the diffusion process three (one) dimensional, (ii) the uniaxial strain removes (decreases) the migration energy barrier for the $⟨111⟩\ensuremath{\rightarrow}⟨11x⟩{\ensuremath{\mid}}_{x=2.7}(⟨11x⟩{\ensuremath{\mid}}_{x=2.7}\ensuremath{\rightarrow}⟨100⟩)$ transformation, leading to spontaneous reorientation of the $⟨111⟩$ SIA, and (iii) the uniaxial deformation breaks the cubic symmetry of the system and in turn induces anisotropy of the migration rates along different directions. These calculations demonstrate that changes in the electronic structure induced by global elastic deformation lead to additional contributions to the formation and migration energies, which cannot be adequately accounted for neither by elasticity theory nor by empirical interatomic potentials. read less H. Wang and B. Wei, “Thermophysical properties and structure of stable and metastable liquid cobalt,” Physics Letters A. 2010. link Times cited: 7 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 E.-H. Kim, Y.-H. Shin, and B.-J. Lee, “A modified embedded-atom method interatomic potential for Germanium,” Calphad-computer Coupling of Phase Diagrams and Thermochemistry. 2008. link Times cited: 86 J. Jang, B.-J. Lee, and J.-H. Hong, “Influence of Cu, Cr and C on the irradiation defect in Fe: A molecular dynamics simulation study,” Journal of Nuclear Materials. 2008. link Times cited: 14 Y. Kubota, R. Matsumoto, and M. Nakagaki, “Molecular Dynamics Analysis on Crack Growth Behavior in Single and Nano-Crystalline Fe by the Use of FS-2NNMEAM Hybrid Potential,” Key Engineering Materials. 2007. link Times cited: 2 Abstract: In recent years, nano-crystalline materials have attracted m… read more Abstract: In recent years, nano-crystalline materials have attracted many researchers’ attention, but the fracture mechanism has not been fully clarified. In a molecular dynamics (MD) simulation, grain size and crystal orientation can be chosen, and their effects on the mechanical properties of nano-crystalline materials can be evaluated clearly. This research first compares the results of crack growth behavior in single crystalline Fe for three typical interatomic potentials (Embedded Atom Method (EAM), Finnis Sinclair (FS), and Second Nearest Neighbor Modified EAM (2NNMEAM) potentials) and a Hybrid potential method, which uses FS potential for bcc structure atoms and 2NNMEAM potential for non-bcc structure atoms. The 2NNMEAM potential is accurate, but the computation time is dozens of times that of FS potential, which is the simplest of the three interatomic potentials. Therefore, the 2NNMEAM potential requires too much calculation for the purpose of this research that analyzes the crack growth behavior in nano-crystalline metals. However, Hybrid potential is able to give results similar to those of the 2NNMEAM potential, and the calculation time is close to that of the FS potential. From these results, the crack extension behavior in relatively large nano-crystalline models is analyzed using the Hybrid potential, and we demonstrate the grain-size dependency of the fracture behavior. read less 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. Popova, Y. Shen, and T. Khraishi, “Atomistic simulation of dislocation interactions in a model crystal subjected to shear,” Molecular Simulation. 2005. link Times cited: 7 Abstract: The interaction of edge dislocations in a two-dimensional (2… read more Abstract: The interaction of edge dislocations in a two-dimensional (2D) model crystal subjected to “simple shear” is studied using molecular statics simulations. An initial point defect is introduced in the model to trigger the dislocation activities in a controlled manner. We consider dislocations gliding towards one another on parallel slip planes separated by various distances. The overall load-displacement response of the crystal is obtained from the simulations, which can be correlated with the nano-scale atomistic mechanisms. Although the crystal is inherently anisotropic, the incipient dislocation plasticity is such that slip is parallel to the primary shear direction as clearly demonstrated in this work. It is also illustrated that dislocation annihilation, as well as dislocation encounter which leaves behind a point defect, can be unambiguously modeled. Throughout the deformation history, more dislocations capable of gliding in the crystal tend to generate a weaker mechanical response and more pronounced plasticity. The present study also offers mechanistic insight into experimentally observed small-scale crystal plasticity. read less Y.-M. Kim and B.-J. Lee, “A modified embedded-atom method interatomic potential for the Cu–Zr system,” Journal of Materials Research. 2004. link Times cited: 65 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 J. Li, X. Dai, S. Liang, K. Tai, Y. Kong, and B. Liu, “Interatomic potentials of the binary transition metal systems and some applications in materials physics,” Physics Reports. 2008. link Times cited: 110 Y. J. Shen, L. C. Liu, S. Mi, H. Gong, and S. F. Zhou, “Construction of an n-body Fe–Cu potential and its application in atomistic modeling of Fe–Cu solid solutions,” Journal of Applied Physics. 2020. link Times cited: 6 Abstract: By means of the embedded-atom method, a Fe–Cu potential has … read more Abstract: By means of the embedded-atom method, a Fe–Cu potential has been constructed through a newly mathematic form of cross potential. The newly constructed Fe–Cu potential has demonstrated to be more reliable than the five reported Fe–Cu potentials. Based on the Fe–Cu potential, the mechanical and thermodynamic properties and the structural stability of Fe–Cu solid solutions in the whole composition range are derived by molecular dynamics simulation. It is found that the heat of formation curves of the FexCu100 − x solid solutions with body-centered-cubic (BCC) and face-centered-cubic (FCC) structures intersect at the point of x = 65, implying that FexCu100 − x solid solutions with FCC and BCC structures are thermodynamically stable when 0 ≤ x ≤ 65 and 65 < x ≤ 100, respectively. In addition, the derived lattice constants, structural stability, elastic constants, elastic moduli, heat capacity, and coefficients of thermal expansion of Fe–Cu solid solutions from the new Fe–Cu potential agree well with the data of the experiments, first-principles calculation, and the Miedema model.By means of the embedded-atom method, a Fe–Cu potential has been constructed through a newly mathematic form of cross potential. The newly constructed Fe–Cu potential has demonstrated to be more reliable than the five reported Fe–Cu potentials. Based on the Fe–Cu potential, the mechanical and thermodynamic properties and the structural stability of Fe–Cu solid solutions in the whole composition range are derived by molecular dynamics simulation. It is found that the heat of formation curves of the FexCu100 − x solid solutions with body-centered-cubic (BCC) and face-centered-cubic (FCC) structures intersect at the point of x = 65, implying that FexCu100 − x solid solutions with FCC and BCC structures are thermodynamically stable when 0 ≤ x ≤ 65 and 65 < x ≤ 100, respectively. In addition, the derived lattice constants, structural stability, elastic constants, elastic moduli, heat capacity, and coefficients of thermal expansion of Fe–Cu solid solutions from the new Fe–Cu potential agree well with the data o... read less Y. Wang, J. Ding, Y. Chen, J. Zhao, and Y. Wang, “Three-dimensional phase field simulation of intragranular void formation and thermal conductivity in irradiated α-Fe,” Journal of Materials Science. 2018. link Times cited: 14 J. B. N. Kengne, B. Fongang, and S. Zekeng, “Structural Properties of Fe/Cu Magnetic Multilayers: A Monte Carlo Approach,” SPIN. 2017. link Times cited: 0 Abstract: Using atomistic Monte Carlo simulations, we investigated the… read more Abstract: Using atomistic Monte Carlo simulations, we investigated the impact of the interface on the structural properties of iron and copper (Fe/Cu) magnetic multilayers grown by Voronoi diagram. Interest in magnetic multilayers has recently emerged as they are shown to be promising candidates for magnetic storage media, magneto-resistive sensors and personalized medical treatment. As these artificial materials show large differences in properties compared to conventional ones, many experimental and theoretical works have been dedicated on shedding light on these differences and tremendous results have emerged. However, little is known about the influence of the interfaces on magnetic layers. Using numerical approaches, we show that the structure of each layer depends on its thickness and the interface morphology. The Fe and Cu layers can adopt either the body-centered-cubic (bcc) or face-centered-cubic (fcc) structure, while the interface can assume amorphous, bcc, fcc, or a mixture of bcc and fcc structures depending on the layer thicknesses. These results are in good agreement with the experiments. They could be helpful in understanding effects such as giant magneto-resistance from the structural perspective. read less T. Okita, Y.-Y. Yang, J. Hirabayashi, M. Itakura, and K. Suzuki, “Effects of stacking fault energy on defect formation process in face-centered cubic metals,” Philosophical Magazine. 2016. link Times cited: 14 Abstract: To elucidate the effect of stacking fault energies (SFEs) on… read more Abstract: To elucidate the effect of stacking fault energies (SFEs) on defect formation by the collision cascade process for face-centred cubic metals, we used six sets of interatomic potentials with different SFEs while keeping the other properties almost identical. Molecular dynamic simulations of the collision cascade were carried out using these potentials with primary knock-on atom energies (EPKA) of 10 and 20 keV at 100 K. Neither the number of residual defects nor the size distributions for both self-interstitial atom (SIA) type and vacancy type clusters were affected by the difference in the SFE. In the case of EPKA = 20 keV, the ratio of glissile SIA clusters increased as the SFE decreased, which was not expected by a prediction based on the classical dislocation theory. The trend did not change after annealing at 1100 K for 100 ps. For vacancy clusters, few stacking fault tetrahedrons (SFTs) formed before the annealing. However, lower SFEs tended to increase the SFT fraction after the annealing, where large vacancy clusters formed at considerable densities. The findings of this study can be used to characterise the defect formation process in low SFE metals such as austenitic stainless steels. read less C. P. Chui, W. Liu, Y. Xu, and Y. Zhou, “Molecular Dynamics Simulation of Iron — A Review.” 2015. link Times cited: 3 Abstract: Molecular dynamics (MD) is a technique of atomistic simulati… read more Abstract: Molecular dynamics (MD) is a technique of atomistic simulation which has facilitated scientific discovery of interactions among particles since its advent in the late 1950s. Its merit lies in incorporating statistical mechanics to allow for examination of varying atomic configurations at finite temperatures. Its contributions to materials science from modeling pure metal properties to designing nanowires is also remarkable. This review paper focuses on the progress of MD in understanding the behavior of iron — in pure metal form, in alloys, and in composite nanomaterials. It also discusses the interatomic potentials and the integration algorithms used for simulating iron in the literature. Furthermore, it reveals the current progress of MD in simulating iron by exhibiting some results in the literature. Finally, the review paper briefly mentions the development of the hardware and software tools for such large-scale computations. read less 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 A. Oluwajobi, “Molecular Dynamics Simulation of Nanoscale Machining.” 2012. link Times cited: 6 Abstract: Product miniaturization is a major motivation for the develo… read more Abstract: Product miniaturization is a major motivation for the development of ultra-precision technologies and processes which can achieve high form and excellent surface finish. Of all the available manufacturing approaches, mechanical nanometric machining is still a good option for machining complex 3D devices in a controllable way (Jackson, 2008). As the dimension goes down to the nanoscale, the machining phenomena take place in a limited region of tool-workpiece interface. At this length scale and interface, the material removal mechanisms are not fully understood, so more insight is needed, which on the long run will help to achieve high precision manufacturing with predictability, repeatability and productivity (Luo, 2004). At present, it is very difficult to observe the diverse microscopic physical phenomena occurring through experiments at the nanoscale (Rentsch, 2008). Subsequently, the other alternative is to explore available simulation techniques. Continuum mechanics approach is not adequate, as the point of interest/interface cannot be assumed to be homogeneous, but rather discrete, so, atomistic simulation methods are the suitable techniques for modelling at the nanoscale. read less S. Ryu and W. Cai, “A gold–silicon potential fitted to the binary phase diagram,” Journal of Physics: Condensed Matter. 2010. link Times cited: 30 Abstract: We develop an empirical interatomic potential model for the … read more Abstract: We develop an empirical interatomic potential model for the gold–silicon binary system that is fitted to the experimental phase diagram. The model is constructed on the basis of the modified embedded-atom-method formalism and its binary phase diagram is computed by efficient free energy methods. The eutectic temperature and eutectic composition of the model match well with the experimental values. We expect the model to be useful for atomistic simulations of gold-catalyzed growth of silicon nanowires. read less S. Ryu, C. Weinberger, M. Baskes, and W. Cai, “Improved modified embedded-atom method potentials for gold and silicon,” Modelling and Simulation in Materials Science and Engineering. 2009. link Times cited: 47 Abstract: The modified embedded-atom method interatomic potentials for… read more Abstract: The modified embedded-atom method interatomic potentials for pure gold and pure silicon are improved in their melting point and latent heat predictions, by modifying the multi-body screening function and the equation of state function. The fitting of the new parameters requires rapid calculations of melting point and latent heat, which are enabled by efficient free-energy methods. The results provide the basis for constructing a cross-potential that will be fitted to the binary gold–silicon phase diagram. read less 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 H. Wang and B. Wei, “Thermophysical property of undercooled liquid binary alloy composed of metallic and semiconductor elements,” Journal of Physics D: Applied Physics. 2009. link Times cited: 6 Abstract: The thermophysical properties of the liquid Ni–Si binary all… read more Abstract: The thermophysical properties of the liquid Ni–Si binary alloy system were investigated by the molecular dynamics method. The properties investigated include density, excessive volume, enthalpy, mixing enthalpy and specific heat at both superheated and undercooled states. It is found that the density decreases with an increase in the Si content, and so do the temperature coefficients. If the Si content is smaller than 30%, the density changes linearly with the temperature. If it is larger than 30%, the density is a quadratic function of the temperature. The simulated enthalpies of different composition alloys increase linearly with a rise in temperature. This indicates that the specific heats of Ni–Si alloys change little with temperature. The specific heat versus composition first decreases to a minimum value at 50% Si, then experiences a rise to a maximum value at 90% Si and finally falls again. According to the excessive volume and mixing enthalpy, it can be deduced that the Ni–Si alloy system seriously deviates from the ideal solution. Moreover, a comparison was also performed between the present results and the approximated values by the Neumann–Kopp rule. It reveals that this work provides reasonable data in a broad temperature range, especially for the metastable undercooled liquid state. read less H. Wang and B. Wei, “Theoretical prediction and experimental evidence for thermodynamic properties of metastable liquid Fe–Cu–Mo ternary alloys,” Applied Physics Letters. 2008. link Times cited: 12 Abstract: The prediction of thermodynamic properties for metastable un… read more Abstract: The prediction of thermodynamic properties for metastable undercooled liquid is important in the research on liquid structure and phase transition. Here we report the theoretical prediction of specific heat for metastable undercooled liquid Fe–Cu–Mo ternary alloys with a molecular dynamics method. Furthermore, experimental measurements were also performed by electromagnetic levitation drop calorimeter to confirm the predicted results. For liquid Fe78Cu15Mo7 and Fe71.5Cu3.5Mo25 alloys, the calculated specific heat values are 37.5 and 36.3 J mol−1 K−1, which agree well with the experimental results of 40.0 and 38.3 J mol−1 K−1, respectively. The computed undercooling range of about 700 K is sufficiently broader than the experimental regime of 223 K.The prediction of thermodynamic properties for metastable undercooled liquid is important in the research on liquid structure and phase transition. Here we report the theoretical prediction of specific heat for metastable undercooled liquid Fe–Cu–Mo ternary alloys with a molecular dynamics method. Furthermore, experimental measurements were also performed by electromagnetic levitation drop calorimeter to confirm the predicted results. For liquid Fe78Cu15Mo7 and Fe71.5Cu3.5Mo25 alloys, the calculated specific heat values are 37.5 and 36.3 J mol−1 K−1, which agree well with the experimental results of 40.0 and 38.3 J mol−1 K−1, respectively. The computed undercooling range of about 700 K is sufficiently broader than the experimental regime of 223 K. read less H. P. Wang and B. Wei, “Experimental determination and molecular dynamics simulation of specific heat for high temperature undercooled liquid,” Philosophical Magazine Letters. 2008. link Times cited: 2 Abstract: The accurate data of specific heat are of great significance… read more Abstract: The accurate data of specific heat are of great significance in the thermodynamic analysis of phase transformation. Here, we report the experimental and calculated specific heat of liquid Ni90.1Si9.9 alloy by electromagnetic levitation drop calorimeter and molecular dynamics calculation, respectively. The experimental result, 39.54 J mol−1 K−1, is in good agreement with the calculated value of 38.03 J mol−1 K−1, and there exists only a little difference between them. The calculated undercooling range of 0 ∼ 623 K is much wider than the experimental range of 0 ∼ 218 K. The undercooled liquid structure of this alloy is analyzed according to the total and partial pair distribution functions, which show that the in-order degree of atom distribution enhances from normal liquid to undercooled liquid. The Si atoms are homogeneously dispersed among the Ni atoms, whereas the average distance among Ni atoms changes little. read less B.-J. Lee, J. Shim, and J. Kwon, “Effects of crystallographic structure and Cr on the rate of void nucleation in BCC Fe: An atomistic simulation study,” Metals and Materials International. 2008. link Times cited: 1 Abstract: Atomistic Monte Carlo simulations based on modified embedded… read more Abstract: Atomistic Monte Carlo simulations based on modified embedded-atom method (MEAM) interatomic potentials have been carried out to clarify the differences in swelling rates between bcc and fcc Fe and between pure bcc Fe and bcc Fe−Cr alloys. Assuming that the transient regimes prior to the onset of steady-state swelling correspond to the void nucleation stage, the effect of crystallographic structure (bcc vs. fcc) or Cr alloying on the void nucleation rate under a given amount of supersaturated vacancies was examined. It was found that the void nucleation rate is much higher in fcc Fe than in bcc Fe. Randomly distributed Cr atoms slightly increase the void nucleation rate in bcc Fe, but microstructural evolutions such as the precipitation of Cr-rich phase have more decisive effects, serving as a vacancy sink. The reasons for the individual results are rationalized in terms of the binding energy of vacancy clusters and the size difference between Fe and Cr atoms. read less J. S. Kim, Y. Koo, B.-J. Lee, and S. Lee, “The origin of (001) texture evolution in FePt thin films on amorphous substrates,” Journal of Applied Physics. 2006. link Times cited: 105 Abstract: A theoretical study has been performed to rationalize the st… read more Abstract: A theoretical study has been performed to rationalize the strong evolution of (001) texture during postannealing of deposited Fe50Pt50 thin films on amorphous substrates, by comparing calculated strain energies of several crystals with different orientations under presumed strain conditions. An atomistic calculation method based on an empirical interatomic potential (MEAM) was used to calculate strain and surface energies and atomic force microscope experiments were carried out to confirm the surface energy calculation. The (001) texture evolution could not be explained using traditional factors, the surface energy anisotropy and the in-plane strain. It was found that the strain from the L10 ordering transformation that occurs during postannealing can make the (001) crystal (crystal with [001] crystallographic orientation into the surface normal) energetically most stable among those with various orientations. It is proposed that the occurrence of anisotropic strain due to ordering transformations should ... read less J.-S. Kim, Y. Koo, and B.-J. Lee, “Modified embedded-atom method interatomic potential for the Fe–Pt alloy system,” Journal of Materials Research. 2006. link Times cited: 36 Abstract: A semi-empirical interatomic potential formalism, the modifi… read more Abstract: A semi-empirical interatomic potential formalism, the modified embedded atom method (MEAM), has been applied to obtain an interatomic potential for the Fe–Pt alloy system, based on the previously developed potentials for pure Fe and Pt. The potential can describe basic physical properties of the alloys (lattice parameter, bulk modulus, stability of individual phases, and order/disorder transformations), in good agreement with experimental information. The procedure for the determination of potential parameter values and comparisons between the present calculation and experimental data or high level calculation are presented. The applicability of the potential to atomistic studies to investigate structural evolution of Fe_50Pt_50 alloy thin films during post-annealing is also discussed. read less N. Vuksic, “New Zirconium Hydrogen Second Nearest Neighbor Modified Embedded Atom Method (MEAM) Potential For Simulation of Stacking Fault Energy Along the < 011̄0 > Path Of The Hexagonal Closely Packed Lattice Basal Plane.” 2014. link Times cited: 0 Abstract: A new Modified Embedded Atom Method (MEAM) potential for zir… read more Abstract: A new Modified Embedded Atom Method (MEAM) potential for zirconium and hydrogen, called the second nearest-neighbor MEAM (2nnMEAM), was created to more effectively simulate the stacking fault energy of different zirconium hydrogen solid solutions along the < 011̄0 > path of the hexagonal closely packed (hcp) lattice basal plane. The 2nnMEAM is a binary alloy MEAM with a less severe screening function that enables the potential to include longer range interactions between atoms. The 2nnMEAM is required because the existing MEAM potential for zirconium and hydrogen, developed by Dr.M.Baskes (in the text referred to as the MEAM potential), although useful for bulk tests of basic physical properties of different zirconium hydrogen phases, was not capable to model the energetics associated with basal slip. Several previous papers outlined the process of creating binary alloy MEAM potential out of the MEAM potentials of different pure elements. Due to the fact that there is no direct method of combining pure elements MEAM data, a trial and error approach was used to gradually achieve qualitative similarity with the first principles results. This translated into physical behavior, the goal was to show that the 2nnMEAM can be fine-tuned to replicate realistic response of the material during the tests and demonstrate the power of the MEAM methodology. The quantitative agreement was not achieved due to too many unknown MEAM parameters, lack of their physical meaning and functional influence on each other. Furthermore, none of the academic papers used as the basis for this research ventured into more complex tests like stacking fault, but bulk ones, and even then stressed the approximate nature of the MEAM methodology compared to much more precise first principles simulations. As a main tool for simulating behavior of different zirconium hydrogen solid solutions and testing of different MEAM versions, Large Scale Atomic/Molecular Massively read less
Funding	Not available

Short KIM ID The unique KIM identifier code.	MO_063626065437_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_LeeWirthShim_2005_FeCu__MO_063626065437_002
DOI	10.25950/3a47c45a https://doi.org/10.25950/3a47c45a https://commons.datacite.org/doi.org/10.25950/3a47c45a
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_LeeWirthShim_2005_FeCu__MO_063626065437_001

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 3.07615e-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: Fe

Species: Cu

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: Cu

Species: Fe

Diamond Lattice Constant

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

Species: Fe

Species: Cu

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: Fe

Species: Cu

FCC Lattice Constant

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

Species: Fe

Species: Cu

FCC Stacking Fault Energies

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

Species: Cu

FCC Surface Energies

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

Species: Cu

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: Cu

Species: Fe

Cubic Crystal Basic Properties Table

Species: Cu

Species: Fe

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 Cu v004	view	8922
Cohesive energy versus lattice constant curve for bcc Fe v004	view	9129
Cohesive energy versus lattice constant curve for diamond Cu v004	view	8514
Cohesive energy versus lattice constant curve for diamond Fe v004	view	9638
Cohesive energy versus lattice constant curve for fcc Cu v004	view	9055
Cohesive energy versus lattice constant curve for fcc Fe v004	view	9399
Cohesive energy versus lattice constant curve for sc Cu v004	view	9276
Cohesive energy versus lattice constant curve for sc Fe v004	view	8703

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 Cu at zero temperature v006	view	24209
Elastic constants for bcc Fe at zero temperature v006	view	23552
Elastic constants for diamond Cu at zero temperature v001	view	39506
Elastic constants for fcc Cu at zero temperature v006	view	22209
Elastic constants for fcc Fe at zero temperature v006	view	35043
Elastic constants for sc Cu at zero temperature v006	view	34013
Elastic constants for sc Fe at zero temperature v006	view	24288

EquilibriumCrystalStructure__TD_457028483760_001

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

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

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

Test	Test Results	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Equilibrium crystal structure and energy for Cu in AFLOW crystal prototype A_cF4_225_a v001		view	65375
Equilibrium crystal structure and energy for Cu in AFLOW crystal prototype A_cI2_229_a v001		view	74504

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 Fe in AFLOW crystal prototype A_cF4_225_a v003	view	476177
Equilibrium crystal structure and energy for Fe in AFLOW crystal prototype A_cI2_229_a v003	view	146432
Equilibrium crystal structure and energy for Fe in AFLOW crystal prototype A_hP2_194_c v003	view	142057
Equilibrium crystal structure and energy for Fe in AFLOW crystal prototype A_tP28_136_f2ij v003	view	548845

GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle__TD_410381120771_003

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

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

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

Test	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Relaxed energy as a function of tilt angle for a 100 symmetric tilt grain boundary in bcc Fe v001	view	9898766
Relaxed energy as a function of tilt angle for a 110 symmetric tilt grain boundary in bcc Fe v001	view	30890555
Relaxed energy as a function of tilt angle for a 111 symmetric tilt grain boundary in bcc Fe v001	view	17008028
Relaxed energy as a function of tilt angle for a 100 symmetric tilt grain boundary in fcc Cu v001	view	10987475
Relaxed energy as a function of tilt angle for a 100 symmetric tilt grain boundary in fcc Fe v001	view	21594755
Relaxed energy as a function of tilt angle for a 110 symmetric tilt grain boundary in fcc Cu v001	view	31864398
Relaxed energy as a function of tilt angle for a 111 symmetric tilt grain boundary in fcc Cu v001	view	16082523
Relaxed energy as a function of tilt angle for a 111 symmetric tilt grain boundary in fcc Fe v001	view	71893249
Relaxed energy as a function of tilt angle for a 112 symmetric tilt grain boundary in fcc Cu v001	view	74706763

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 Cu v007	view	12830
Equilibrium zero-temperature lattice constant for bcc Fe v007	view	12055
Equilibrium zero-temperature lattice constant for diamond Cu v007	view	15387
Equilibrium zero-temperature lattice constant for diamond Fe v007	view	14135
Equilibrium zero-temperature lattice constant for fcc Cu v007	view	15575
Equilibrium zero-temperature lattice constant for fcc Fe v007	view	12000
Equilibrium zero-temperature lattice constant for sc Cu v007	view	12612
Equilibrium zero-temperature lattice constant for sc Fe v007	view	12621

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 Cu v005		view	160934
Equilibrium lattice constants for hcp Fe v005		view	149976

LinearThermalExpansionCoeffCubic__TD_522633393614_001

Linear thermal expansion coefficient of cubic crystal structures v001

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

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

Test	Test Results	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Linear thermal expansion coefficient of fcc Cu at 293.15 K under a pressure of 0 MPa v001		view	33347327

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 bcc Fe at 293.15 K under a pressure of 0 MPa v002		view	1970629

PhononDispersionCurve__TD_530195868545_004

Phonon dispersion relations for an fcc lattice v004

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

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

Test	Test Results	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Phonon dispersion relations for fcc Cu v004		view	87494

StackingFaultFccCrystal__TD_228501831190_002

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

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

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

Test	Test Results	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Stacking and twinning fault energies for fcc Cu v002		view	17679521

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 bcc Fe v004		view	72188
Broken-bond fit of high-symmetry surface energies in fcc Cu v004		view	93333

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 bcc Fe		view	367955
Monovacancy formation energy and relaxation volume for fcc Cu		view	285574

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 bcc Fe		view	2307046
Vacancy formation and migration energy for fcc Cu		view	1746867

Errors

ElasticConstantsCubic__TD_011862047401_006

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

ElasticConstantsHexagonal__TD_612503193866_004

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

EquilibriumCrystalStructure__TD_457028483760_003

Test	Error Categories	Link to Error page
Equilibrium crystal structure and energy for Fe in AFLOW crystal prototype A_tP1_123_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 112 symmetric tilt grain boundary in bcc Fe v001	other	view
Relaxed energy as a function of tilt angle for a 110 symmetric tilt grain boundary in fcc Fe v001	other	view
Relaxed energy as a function of tilt angle for a 112 symmetric tilt grain boundary in fcc Fe v001	other	view

PhononDispersionCurve__TD_530195868545_004

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

SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004

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

Files

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

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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_LeeWirthShim_2005_FeCu__MO_063626065437_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

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Errors

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