Title
A single sentence description.
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LAMMPS Concentration-Dependent EAM potential for Fe-Cr developed by Stukowski et al. (2009) v000 |
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Description | The concentration-dependent embedded atom method (CD-EAM) is a powerful model for atomistic simulation of concentrated alloys with arbitrarily complex mixing enthalpy curves. In this paper, we show that in spite of explicit three-body forces, this model can be implemented quite simply with a computational efficiency comparable to the standard EAM for molecular-dynamics (MD) simulations. Ready-to-use subroutines for the parallel MD code LAMMPS can be provided by the authors upon request. We further propose an improved version of this potential that allows for very efficient calculations of single-particle displacement/transmutation energies, while retaining the complexity implicit in the three-body interactions. This enables large-scale Monte-Carlo simulations of alloys with the interatomic interactions described by the CD-EAM model. |
Species
The supported atomic species.
| Cr, Fe |
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
|
None |
Content Origin | NIST IPRP (https://www.ctcms.nist.gov/potentials/system/Fe/#Cr-Fe) |
Contributor |
Daniel S. Karls |
Maintainer |
Daniel S. Karls |
Developer |
B. Sadigh Paul Erhart Alexander Stukowski A. Caro |
Published on KIM | 2019 |
How to Cite |
This Simulator Model originally published in [1] is archived in OpenKIM [2-4]. [1] Stukowski A, Sadigh B, Erhart P, Caro A. Efficient implementation of the concentration-dependent embedded atom method for molecular-dynamics and Monte-Carlo simulations. Modelling and Simulation in Materials Science and Engineering. 2009Jul;17(7):075005. doi:10.1088/0965-0393/17/7/075005 — (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] Sadigh B, Erhart P, Stukowski A, Caro A. LAMMPS Concentration-Dependent EAM potential for Fe-Cr developed by Stukowski et al. (2009) v000. OpenKIM; 2019. doi:10.25950/797fcc5c [3] Tadmor EB, Elliott RS, Sethna JP, Miller RE, Becker CA. The potential of atomistic simulations and the Knowledgebase of Interatomic Models. JOM. 2011;63(7):17. doi:10.1007/s11837-011-0102-6 [4] Elliott RS, Tadmor EB. Knowledgebase of Interatomic Models (KIM) Application Programming Interface (API). OpenKIM; 2011. doi:10.25950/ff8f563a Click here to download the above citation in BibTeX format. |
Citations
This panel presents information regarding the papers that have cited the interatomic potential (IP) whose page you are on. The OpenKIM machine learning based Deep Citation framework is used to determine whether the citing article actually used the IP in computations (denoted by "USED") or only provides it as a background citation (denoted by "NOT USED"). For more details on Deep Citation and how to work with this panel, click the documentation link at the top of the panel. The word cloud to the right is generated from the abstracts of IP principle source(s) (given below in "How to Cite") and the citing articles that were determined to have used the IP in order to provide users with a quick sense of the types of physical phenomena to which this IP is applied. The bar chart shows the number of articles that cited the IP per year. Each bar is divided into green (articles that USED the IP) and blue (articles that did NOT USE the IP). Users are encouraged to correct Deep Citation errors in determination by clicking the speech icon next to a citing article and providing updated information. This will be integrated into the next Deep Citation learning cycle, which occurs on a regular basis. OpenKIM acknowledges the support of the Allen Institute for AI through the Semantic Scholar project for providing citation information and full text of articles when available, which are used to train the Deep Citation ML algorithm. |
This panel provides information on past usage of this interatomic potential (IP) powered by the OpenKIM Deep Citation framework. The word cloud indicates typical applications of the potential. The bar chart shows citations per year of this IP (bars are divided into articles that used the IP (green) and those that did not (blue)). The complete list of articles that cited this IP is provided below along with the Deep Citation determination on usage. See the Deep Citation documentation for more information. ![]() 76 Citations (65 used)
Help us to determine which of the papers that cite this potential actually used it to perform calculations. If you know, click the .
USED (definite) A. Kaczmarowski, S. Yang, I. Szlufarska, and D. Morgan, “Genetic algorithm optimization of defect clusters in crystalline materials,” Computational Materials Science. 2015. link Times cited: 24 USED (definite) M. Park, K. C. Alexander, and C. Schuh, “Diffusion of tungsten in chromium: Experiments and atomistic modeling,” Journal of Alloys and Compounds. 2014. link Times cited: 12 USED (definite) B. Sadigh, P. Erhart, A. Stukowski, and A. Caro, “Composition-dependent interatomic potentials: A systematic approach to modelling multicomponent alloys,” Philosophical Magazine. 2009. link Times cited: 16 Abstract: We propose a simple scheme to construct composition-dependen… read more USED (high confidence) N. Kvashin, P. L. García-Müller, N. Anento, and A. Serra, “Atomic processes of shear-coupled migration in
112
twins and vicinal grain boundaries in bcc-Fe,” Physical Review Materials. 2020. link Times cited: 16 Abstract: Tilt {112} grain boundaries (GBs) in bcc metals perform shea… read more USED (high confidence) Y. Zhang, D. Schwen, and X. Bai, “Molecular dynamics simulations of concentration-dependent defect production in Fe-Cr and Fe-Cu alloys,” Journal of Applied Physics. 2017. link Times cited: 13 Abstract: Molecular dynamics simulations are conducted to study the ef… read more USED (high confidence) B. Zhao 赵, Y. Wang 王, C. Liu 刘, and X. Wang 王, “Molecular dynamics simulation of structural change at metal/semiconductor interface induced by nanoindenter,” Chinese Physics B. 2016. link Times cited: 0 Abstract: The structures of the Si/Cu heterogenous interface impacted … read more USED (high confidence) C.-Y. Lu, D. Perez, and A. Voter, “Accelerating ring-polymer molecular dynamics with parallel-replica dynamics.,” The Journal of chemical physics. 2016. link Times cited: 2 Abstract: Nuclear quantum effects are important for systems containing… read more USED (high confidence) T. Suzudo, Y. Nagai, D. Schwen, and A. Caro, “Hardening in thermally-aged Fe–Cr binary alloys: Statistical parameters of atomistic configuration,” Acta Materialia. 2015. link Times cited: 13 USED (high confidence) G. Cheng, Z. Zhang, W. Zhang, S. Yangyang, J. Ding, and Z. Ling, “Nanoindentation in a wetting environment: the coupling effect of liquid and surface roughness on mechanical calibration,” Journal of Physics D: Applied Physics. 2015. link Times cited: 2 Abstract: In situ calibration of a sample’s mechanical properties in d… read more USED (high confidence) M. Y. Romashka and A. Yanilkin, “Simulation of the low-temperature stage of annealing of radiation defects in BCC iron using the molecular dynamics method,” The Physics of Metals and Metallography. 2014. link Times cited: 5 USED (high confidence) A. Ojha, H. Sehitoglu, L. Patriarca, and H. Maier, “Twin nucleation in Fe-based bcc alloys—modeling and experiments,” Modelling and Simulation in Materials Science and Engineering. 2014. link Times cited: 43 Abstract: We develop an analytical expression for twin nucleation stre… read more USED (high confidence) J. Schäfer, A. Stukowski, and K. Albe, “On the hierarchy of deformation processes in nanocrystalline alloys: Grain boundary mediated plasticity vs. dislocation slip,” Journal of Applied Physics. 2013. link Times cited: 10 Abstract: Hybrid molecular dynamics and Monte-Carlo simulations on the… read more USED (high confidence) A. Mokshin, A. V. Chvanova, and R. Khusnutdinoff, “Mode-coupling approximation in a fractional-power generalization: Particle dynamics in supercooled liquids and glasses,” Theoretical and Mathematical Physics. 2012. link Times cited: 17 USED (low confidence) C. Xue, B. Gao, T. Han, C. Che, Z. Chu, and L. Tuo, “Dislocation evolution mechanism of plastic deformation process of AZ31 magnesium alloy with different grain size,” Computational Materials Science. 2024. link Times cited: 0 USED (low confidence) K. Máthis et al., “The Influence of Gadolinium Concentration on the Twin Propagation Rate in Magnesium Alloys,” Journal of Alloys and Compounds. 2023. link Times cited: 1 USED (low confidence) X. Hu, L. Yang, X. Wei, H. Wang, and G. Fu, “Molecular Dynamics Simulation on Nanoindentation of M50 Bearing Steel,” Materials. 2023. link Times cited: 0 Abstract: M50 bearing steel has great potential for applications in th… read more USED (low confidence) K. Feng, J. Wang, S. Hao, and J. Xie, “Molecular Dynamics Study of Interfacial Micromechanical Behaviors of 6H-SiC/Al Composites under Uniaxial Tensile Deformation,” Nanomaterials. 2023. link Times cited: 1 Abstract: This paper investigated the micromechanical behavior of diff… read more USED (low confidence) M. Bakhtiari, S. Seifi, M. Tohidloo, and A. Shamloo, “Investigation of the motion of fullerene-wheeled nano-machines on thermally activated curved gold substrates,” Scientific Reports. 2022. link Times cited: 3 USED (low confidence) Y. Lei et al., “An Embedded-Atom Method Potential for studying the properties of Fe-Pb solid-liquid interface,” Journal of Nuclear Materials. 2022. link Times cited: 1 USED (low confidence) H. Bai, H. Bao, Y. Li, H. Xu, S. Li, and F. Ma, “One-Dimensional Strain Solitons Manipulated Superlubricity on Graphene Interface.,” The journal of physical chemistry letters. 2022. link Times cited: 1 Abstract: The frictional properties of a uniaxial tensile strained gra… read more USED (low confidence) C. Xue et al., “Molecular dynamics study on the effect of temperature on HCP→FCC phase transition of magnesium alloy,” Journal of Magnesium and Alloys. 2022. link Times cited: 3 USED (low confidence) P. Eyméoud, F. Ribeiro, R. Besson, and G. Tréglia, “How to take into account local concentration in Ising-based Monte-Carlo: illustration with zirconium hydrides,” Computational Materials Science. 2021. link Times cited: 1 USED (low confidence) A. H. M. Faisal and C. Weinberger, “Modeling twin boundary structures in body centered cubic transition metals,” Computational Materials Science. 2021. link Times cited: 6 USED (low confidence) Q. Yang, C. Xue, Z. Chu, Y. Li, L. Ma, and H. Gao, “Molecular dynamics study on the relationship between phase transition mechanism and loading direction of AZ31,” Scientific Reports. 2021. link Times cited: 1 USED (low confidence) Y. Qin, J. Zhao, Z. Liu, C. Wang, and H. Zhang, “Study on effect of different surface roughness on nanofluid flow in nanochannel by using molecular dynamics simulation,” Journal of Molecular Liquids. 2021. link Times cited: 8 USED (low confidence) H. Ebina, S. Fukuhara, and Y. Shibuta, “Accelerated molecular dynamics simulation of vacancy diffusion in substitutional alloy with collective variable-driven hyperdynamics,” Computational Materials Science. 2021. link Times cited: 4 USED (low confidence) A. Tuoliken, L. Zhou, P. Bai, and X. Z. Du, “On the Leidenfrost effect of water droplet impacting on superalloy plate surface,” International Journal of Heat and Mass Transfer. 2021. link Times cited: 4 USED (low confidence) P. Kuopanportti et al., “Interatomic Fe–Cr potential for modeling kinetics on Fe surfaces,” Computational Materials Science. 2021. link Times cited: 1 USED (low confidence) A. Malti, A. Kardani, and A. Montazeri, “An insight into the temperature-dependent sintering mechanisms of metal nanoparticles through MD-based microstructural analysis,” Powder Technology. 2021. link Times cited: 14 USED (low confidence) T. Suzudo, H. Takamizawa, Y. Nishiyama, A. Caro, T. Toyama, and Y. Nagai, “Atomistic modeling of hardening in spinodally-decomposed Fe–Cr binary alloys,” Journal of Nuclear Materials. 2020. link Times cited: 8 USED (low confidence) A. Nemati, H. N. Pishkenari, A. Meghdari, and S. Ge, “Influence of Vacancies and Grain Boundaries on the Diffusive Motion of Surface Rolling Molecules,” Journal of Physical Chemistry C. 2020. link Times cited: 7 Abstract: Molecular machines and surface rolling molecules show great … read more USED (low confidence) S. Singhal, A. Sijaria, V. Pai, A. Dutta, and N. Chakraborti, “Atomistic simulation and evolutionary optimization of Fe-Cr nanoparticles,” Materials and Manufacturing Processes. 2020. link Times cited: 1 Abstract: ABSTRACT Iron-chromium nanoparticles have some very importan… read more USED (low confidence) S. A. Ibrahim, Q. Wang, Y. Zhang, M. Ado, G. D. Chung, and M. Azeem, “Molecular dynamics simulation of strengthening dependence on precipitate Cr composition in Fe-15at.%Cr alloy.,” Micron. 2020. link Times cited: 5 USED (low confidence) A. Nemati, H. N. Pishkenari, A. Meghdari, and S. Ge, “Controlling the Diffusive Motion of Fullerene-Wheeled Nanocars Utilizing a Hybrid Substrate,” The Journal of Physical Chemistry C. 2019. link Times cited: 14 Abstract: In the previous years, a few types of nanocars have been bui… read more USED (low confidence) Y. Zhang, D. Schwen, Y. Zhang, and X. Bai, “Effects of oversized tungsten on the primary damage behavior in Fe-W alloys,” Journal of Alloys and Compounds. 2019. link Times cited: 8 USED (low confidence) K. Ueno and Y. Shibuta, “Semi-grand canonical Monte Carlo simulation for derivation of thermodynamic properties of binary alloy,” IOP Conference Series: Materials Science and Engineering. 2019. link Times cited: 3 Abstract: Semi-grand canonical Monte Carlo (SGCMC) simulations are per… read more USED (low confidence) Z. Liu et al., “Development of interatomic potentials for Fe-Cr-Al alloy with the particle swarm optimization method,” Journal of Alloys and Compounds. 2019. link Times cited: 20 USED (low confidence) X. Zhou, X.-xiang Yu, D. Jacobson, and G. Thompson, “A molecular dynamics study on stress generation during thin film growth,” Applied Surface Science. 2019. link Times cited: 25 USED (low confidence) A. Hasanzadeh, A. Hamedani, G. Alahyarizadeh, A. Minuchehr, and M. Aghaei, “The role of chromium and nickel on the thermal and mechanical properties of FeNiCr austenitic stainless steels under high pressure and temperature: a molecular dynamics study,” Molecular Simulation. 2019. link Times cited: 8 Abstract: ABSTRACT The effect of Cr and Ni content on thermo-mechanica… read more USED (low confidence) K. Zolnikov, A. Korchuganov, and D. S. Kryzhevich, “Dynamics of dislocation loops in radiation-damaged Fe-10Cr crystallites,” Journal of Physics: Conference Series. 2019. link Times cited: 0 Abstract: Molecular-dynamics study of the mobility of dislocation loop… read more USED (low confidence) A. Korchuganov, K. Zolnikov, and D. S. Kryzhevich, “Simulation of interaction of edge dislocations with radiation defects in Fe-10Cr alloy,” Journal of Physics: Conference Series. 2018. link Times cited: 2 Abstract: The interaction of edge dislocations with radiation-damaged … read more USED (low confidence) Y. Zhang, D. Schwen, and X. Bai, “Effects of solute-SIA binding energy on defect production behaviors in Fe-based alloys,” Journal of Nuclear Materials. 2018. link Times cited: 6 USED (low confidence) M. Abu-Shams and I. Shabib, “Primary radiation damage of Fe-10%Cr models under uniaxial, biaxial, and hydrostatic pressure using MD simulation,” Journal of Nuclear Materials. 2018. link Times cited: 4 USED (low confidence) J. Fu, W. Ding, M. Zheng, and X. Mao, “Molecular dynamics study on threshold displacement energies in Fe-Cr alloys,” Nuclear Instruments & Methods in Physics Research Section B-beam Interactions With Materials and Atoms. 2018. link Times cited: 8 USED (low confidence) D. Mo, J. Cai, Y. L. Li, and Y. D. Wang, “Cascade Collision near the Grain Boundary of Fe-Cr Alloy by MD Simulation,” Materials Science Forum. 2018. link Times cited: 4 Abstract: Using molecular dynamics method to study the cascade collisi… read more USED (low confidence) K. Zolnikov, A. Korchuganov, and D. Kryzhevich, “Grain boundary effect on radiation damage in Fe–Cr alloy.” 2017. link Times cited: 0 Abstract: The paper reports on a molecular dynamics and Monte Carlo si… read more USED (low confidence) S. Bukkuru, U. Bhardwaj, M. Warrier, A. Rao, and M. C. Valsakumar, “Identifying self-interstitials of bcc and fcc crystals in molecular dynamics,” Journal of Nuclear Materials. 2017. link Times cited: 6 USED (low confidence) M. Abu-Shams, W. Haider, and I. Shabib, “Evolution of displacement cascades in Fe–Cr structures with different [001] tilt grain boundaries,” Radiation Effects and Defects in Solids. 2017. link Times cited: 3 Abstract: ABSTRACT Reduced-activation ferritic/martensitic steels of C… read more USED (low confidence) A. Korchuganov, K. Zolnikov, and D. Kryzhevich, “Evolution of atomic displacement cascades in Fe-Cr alloy.” 2016. link Times cited: 2 Abstract: The simulation of atomic displacement cascades generated by … read more USED (low confidence) K. Zolnikov, A. Korchuganov, and D. S. Kryzhevich, “Molecular dynamics simulation of primary radiation damage in Fe–Cr alloy,” Journal of Physics: Conference Series. 2016. link Times cited: 7 Abstract: The atomic displacement cascades generated by radiation in t… read more USED (low confidence) X. Zhou, X.-xiang Yu, T. Kaub, R. Martens, and G. Thompson, “Grain Boundary Specific Segregation in Nanocrystalline Fe(Cr),” Scientific Reports. 2016. link Times cited: 68 USED (low confidence) I. Shabib, M. Abu-Shams, and M. R. Khan, “Nanoindentation response of Fe-10%Cr bi-crystal structures with Σ5〈001〉 and Σ3〈110〉 tilt boundaries: An atomistic study,” International Journal of Computational Materials Science and Engineering. 2015. link Times cited: 0 Abstract: In this research, nanoindentation responses of Fe-10%Cr bi-c… read more USED (low confidence) I. Mastorakos and H. Zbib, “A multiscale approach to study the effect of chromium and nickel concentration in the hardening of iron alloys,” Journal of Nuclear Materials. 2014. link Times cited: 7 USED (low confidence) M. Warrier and M. C. Valsakumar, “Study of Molecular Dynamics Collision Cascades in 1000 Random Directions in Crystal Fe(90%)Cr(10%) in the Energy Range 0.1 to 5 KeV,” Fusion Science and Technology. 2014. link Times cited: 9 Abstract: A statistical analysis of collision cascades caused by 1000 … read more USED (low confidence) N. N. Kumar, R. Tewari, P. Durgaprasad, B. Dutta, and G. K. Dey, “Active slip systems in bcc iron during nanoindentation: A molecular dynamics study,” Computational Materials Science. 2013. link Times cited: 38 USED (low confidence) D. Schwen, E. Martínez, and A. Caro, “On the analytic calculation of critical size for alpha prime precipitation in FeCr,” Journal of Nuclear Materials. 2013. link Times cited: 14 USED (low confidence) N. N. Kumar, P. Durgaprasad, B. Dutta, and G. K. Dey, “Modeling of radiation hardening in ferritic/martensitic steel using multi-scale approach,” Computational Materials Science. 2012. link Times cited: 30 USED (low confidence) A. Caro et al., “Properties of Helium bubbles in Fe and FeCr alloys,” Journal of Nuclear Materials. 2011. link Times cited: 73 USED (low confidence) F. Xue et al., “Numerical simulations of the phase separation properties for the thermal aged CDSS with Phase Field Model,” Nuclear Engineering and Design. 2011. link Times cited: 5 USED (low confidence) J. Schäfer, A. Stukowski, and K. Albe, “Plastic deformation of nanocrystalline Pd–Au alloys: On the interplay of grain boundary solute segregation, fault energies and grain size,” Acta Materialia. 2011. link Times cited: 49 USED (low confidence) Y. Zhang, Z. Xiao, and X. Bai, “Effect of Cr Concentration on ½<111> to <100> Dislocation Loop Transformation in Fe-Cr alloys,” Journal of Nuclear Materials. 2021. link Times cited: 10 USED (low confidence) K. Zolnikov, A. Korchuganov, D. Kryzhevich, and A. Nikonov, “Influence of irradiation on mobility of edge dislocations in Fe–10Cr alloy.” 2018. link Times cited: 0 USED (low confidence) A. Korchuganov, K. Zolnikov, and D. S. Kryzhevich, “Features of primary radiation damage in Fe–Cr alloy near free surfaces,” Journal of Physics: Conference Series. 2018. link Times cited: 1 Abstract: The influence of interfaces on the primary radiation damage … read more USED (low confidence) D. Li, H. Zbib, X. Sun, and M. Khaleel, “Predicting plastic flow and irradiation hardening of iron single crystal with mechanism-based continuum dislocation dynamics,” International Journal of Plasticity. 2014. link Times cited: 107 USED (low confidence) E. Río et al., “Formation energy of vacancies in FeCr alloys: Dependence on Cr concentration,” Journal of Nuclear Materials. 2011. link Times cited: 46 NOT USED (high confidence) Q. Yang et al., “Effect of deformation conditions on compression phase transformation of AZ31,” Nanotechnology Reviews. 2022. link Times cited: 0 Abstract: In this article, the compression simulation of AZ31 magnesiu… read more NOT USED (high confidence) Q. Yang, C. Xue, Z. Chu, Y. Li, and L. Ma, “Molecular dynamics simulation of the effect of solute atoms on the compression of magnesium alloy,” Applied Physics A. 2021. link Times cited: 3 NOT USED (high confidence) S. M. Handrigan, L. Morrissey, and S. Nakhla, “Investigating various many-body force fields for their ability to predict reduction in elastic modulus due to vacancies using molecular dynamics simulations,” Molecular Simulation. 2019. link Times cited: 6 Abstract: ABSTRACT Molecular dynamics simulations are more frequently … read more NOT USED (high confidence) I. Svistunov and A. S. Kolokol, “An analysis of interatomic potentials for vacancy diffusion simulation in concentrated Fe-Cr alloys.” 2018. link Times cited: 1 Abstract: В данном исследовании проверялась корректность работы трех м… read more NOT USED (high confidence) S. N. Divi, G. Agrahari, S. Kadulkar, S. Kumar, and A. Chatterjee, “Improved prediction of heat of mixing and segregation in metallic alloys using tunable mixing rule for embedded atom method,” Modelling and Simulation in Materials Science and Engineering. 2017. link Times cited: 17 Abstract: Capturing segregation behavior in metal alloy nanoparticles … read more NOT USED (high confidence) A. Stukowski, E. Fransson, M. Mock, and P. Erhart, “Atomicrex—a general purpose tool for the construction of atomic interaction models,” Modelling and Simulation in Materials Science and Engineering. 2017. link Times cited: 17 Abstract: We introduce atomicrex, an open-source code for constructing… read more NOT USED (high confidence) E. Barker, D. Li, H. Zbib, and X. Sun, “Gradient Plasticity Model and its Implementation into MARMOT.” 2013. link Times cited: 0 Abstract: The influence of strain gradient on deformation behavior of … read more NOT USED (high confidence) G. Bonny, N. Castin, J. Bullens, A. Bakaev, T. Klaver, and D. Terentyev, “On the mobility of vacancy clusters in reduced activation steels: an atomistic study in the Fe–Cr–W model alloy,” Journal of Physics: Condensed Matter. 2013. link Times cited: 29 Abstract: Reduced activation steels are considered as structural mater… read more NOT USED (high confidence) H. Zbib, D. Li, X. Sun, and M. Khaleel, “Large Scale DD Simulation Results for Crystal Plasticity Parameters in Fe-Cr And Fe-Ni Systems.” 2012. link Times cited: 1 Abstract: The development of viable nuclear energy source depends on e… read more NOT USED (high confidence) А. В. Мокшин, A. V. Mokshin, А. В. Чванова, A. V. Chvanova, Р. М. Хуснутдинов, and R. M. Khusnutdinov, “Приближение взаимодействующих мод в дробно-степенном обобщении. Динамика частиц в переохлажденных жидкостях и стеклах@@@Mode-coupling approximation in a fractional-power generalization: Particle dynamics in supercooled liquids and glasses.” 2012. link Times cited: 3 |
Funding | Not available |
Short KIM ID
The unique KIM identifier code.
| SM_775564499513_000 |
Extended KIM ID
The long form of the KIM ID including a human readable prefix (100 characters max), two underscores, and the Short KIM ID. Extended KIM IDs can only contain alpha-numeric characters (letters and digits) and underscores and must begin with a letter.
| Sim_LAMMPS_EAMCD_StukowskiSadighErhart_2009_FeCr__SM_775564499513_000 |
DOI |
10.25950/797fcc5c https://doi.org/10.25950/797fcc5c https://commons.datacite.org/doi.org/10.25950/797fcc5c |
KIM Item Type | Simulator Model |
KIM API Version | 2.1 |
Simulator Name
The name of the simulator as defined in kimspec.edn.
| LAMMPS |
Potential Type | eam |
Simulator Potential | eam/cd |
Run Compatibility | portable-models |
Grade | Name | Category | Brief Description | Full Results | Aux File(s) |
---|---|---|---|---|---|
P | vc-species-supported-as-stated | mandatory | The model supports all species it claims to support; see full description. |
Results | Files |
P | vc-periodicity-support | mandatory | Periodic boundary conditions are handled correctly; see full description. |
Results | Files |
P | vc-permutation-symmetry | mandatory | Total energy and forces are unchanged when swapping atoms of the same species; see full description. |
Results | Files |
B | vc-forces-numerical-derivative | consistency | Forces computed by the model agree with numerical derivatives of the energy; see full description. |
Results | Files |
F | 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 | vc-objectivity | informational | Total energy is unchanged and forces transform correctly under rigid-body translation and rotation; see full description. |
Results | Files |
P | vc-inversion-symmetry | informational | Total energy is unchanged and forces change sign when inverting a configuration through the origin; see full description. |
Results | Files |
F | vc-memory-leak | informational | The model code does not have memory leaks (i.e. it releases all allocated memory at the end); see full description. |
Results | Files |
N/A | vc-thread-safe | mandatory | The model returns the same energy and forces when computed in serial and when using parallel threads for a set of configurations. Note that this is not a guarantee of thread safety; see full description. |
Results | Files |
This bar chart plot shows the mono-atomic body-centered cubic (bcc) lattice constant predicted by the current model (shown in the unique color) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.
This graph shows the cohesive energy versus volume-per-atom for the current mode for four mono-atomic cubic phases (body-centered cubic (bcc), face-centered cubic (fcc), simple cubic (sc), and diamond). The curve with the lowest minimum is the ground state of the crystal if stable. (The crystal structure is enforced in these calculations, so the phase may not be stable.) Graphs are generated for each species supported by the model.
(No matching species)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.
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)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.
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.
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)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)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.
Test | Test Results | Link to Test Results page | Benchmark time
Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.
Measured in Millions of Whetstone Instructions (MWI) |
---|---|---|---|
Elastic constants for CrFe in AFLOW crystal prototype A2B_cF24_227_c_b at zero temperature and pressure v000 | view | 782771 |
Test | Test Results | Link to Test Results page | Benchmark time
Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.
Measured in Millions of Whetstone Instructions (MWI) |
---|---|---|---|
Elastic constants for bcc Cr at zero temperature v006 | view | 2815 | |
Elastic constants for bcc Fe at zero temperature v006 | view | 6846 | |
Elastic constants for diamond Cr at zero temperature v001 | view | 14363 | |
Elastic constants for diamond Fe at zero temperature v001 | view | 16090 | |
Elastic constants for fcc Cr at zero temperature v006 | view | 2463 | |
Elastic constants for fcc Fe at zero temperature v006 | view | 2655 | |
Elastic constants for sc Cr at zero temperature v006 | view | 3359 | |
Elastic constants for sc Fe at zero temperature v006 | view | 8317 |
Test | Test Results | Link to Test Results page | Benchmark time
Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.
Measured in Millions of Whetstone Instructions (MWI) |
---|---|---|---|
Elastic constants for hcp Cr at zero temperature v004 | view | 2229 | |
Elastic constants for hcp Fe at zero temperature v004 | view | 2197 |
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 CrFe in AFLOW crystal prototype A2B_cF24_227_c_b v002 | view | 228397 | |
Equilibrium crystal structure and energy for CrFe in AFLOW crystal prototype A3B_cP4_221_c_a v002 | view | 98578 | |
Equilibrium crystal structure and energy for CrFe in AFLOW crystal prototype A3B_tI8_139_ad_b v002 | view | 64831 | |
Equilibrium crystal structure and energy for CrFe in AFLOW crystal prototype AB2_cF24_227_a_d v002 | view | 510779 | |
Equilibrium crystal structure and energy for CrFe in AFLOW crystal prototype AB3_cF16_225_a_bc v002 | view | 161523 | |
Equilibrium crystal structure and energy for CrFe in AFLOW crystal prototype AB3_cP4_221_a_c v002 | view | 59849 |
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 zero-temperature lattice constant for bcc Cr v007 | view | 4862 | |
Equilibrium zero-temperature lattice constant for bcc Fe v007 | view | 4574 | |
Equilibrium zero-temperature lattice constant for diamond Cr v007 | view | 9053 | |
Equilibrium zero-temperature lattice constant for diamond Fe v007 | view | 8093 | |
Equilibrium zero-temperature lattice constant for fcc Cr v007 | view | 11292 | |
Equilibrium zero-temperature lattice constant for fcc Fe v007 | view | 9533 | |
Equilibrium zero-temperature lattice constant for sc Cr v007 | view | 6270 | |
Equilibrium zero-temperature lattice constant for sc Fe v007 | view | 6206 |
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 Cr v005 | view | 37439 | |
Equilibrium lattice constants for hcp Fe v005 | view | 86053 |
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 Cr v004 | view | 51374 | |
Broken-bond fit of high-symmetry surface energies in bcc Fe v004 | view | 38867 |
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 Cr | view | 6876007 | |
Monovacancy formation energy and relaxation volume for bcc Fe | view | 5898254 |
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 Cr | view | 11594345 | |
Vacancy formation and migration energy for bcc Fe | view | 17629386 |
Test | Error Categories | Link to Error page |
---|---|---|
Elastic constants for bcc Cr at zero temperature | other | view |
Test | Error Categories | Link to Error page |
---|---|---|
Equilibrium crystal structure and energy for Fe in AFLOW crystal prototype A_hP2_194_c v000 | other | view |
Equilibrium crystal structure and energy for CrFe in AFLOW crystal prototype AB3_cP4_221_a_c v000 | other | view |
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 |
Test | Error Categories | Link to Error page |
---|---|---|
Linear thermal expansion coefficient of bcc Cr at 293.15 K under a pressure of 0 MPa v002 | other | view |
Linear thermal expansion coefficient of bcc Fe at 293.15 K under a pressure of 0 MPa v002 | other | view |
Verification Check | Error Categories | Link to Error page |
---|---|---|
MemoryLeak__VC_561022993723_004 | other | view |
Sim_LAMMPS_EAMCD_StukowskiSadighErhart_2009_FeCr__SM_775564499513_000.txz | Tar+XZ | Linux and OS X archive |
Sim_LAMMPS_EAMCD_StukowskiSadighErhart_2009_FeCr__SM_775564499513_000.zip | Zip | Windows archive |