Title
A single sentence description.
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MEAM Potential for the Fe-P system developed by Ko, Kim, and Lee (2012) v002 |
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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.
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The second-nearest-neighbor modified embedded-atom method (2NN MEAM) is employed to reproduce Fe–P binary system describing various physical properties of intermetallic compounds, bcc and liquid alloys, and also the segregation tendency of phosphorus on grain boundaries of bcc iron, in good agreement with experimental information. In the original paper (Ko et al., Journal of Physics: Condensed Matter, 24(22), 2012), the suitability of the present potential and the parameterization process for atomic scale investigations about the effects of various non-metallic impurity elements on metal properties is demonstrated. |
Species
The supported atomic species.
| Fe, P |
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
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None |
Content Origin | http://cmse.postech.ac.kr/home_2nnmeam |
Contributor |
Joonho Ji |
Maintainer |
Joonho Ji |
Developer |
Won-Seok Ko Nack J. Kim Byeong-Joo Lee |
Published on KIM | 2023 |
How to Cite |
This Model originally published in [1] is archived in OpenKIM [2-5]. [1] Ko W-S, Kim NJ, Lee B-J. Atomistic modeling of an impurity element and a metal–impurity system: pure P and Fe–P system. Journal of Physics: Condensed Matter. 2012;24(22):225002. doi:10.1088/0953-8984/24/22/225002 — (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] Ko W-S, Kim NJ, Lee B-J. MEAM Potential for the Fe-P system developed by Ko, Kim, and Lee (2012) v002. OpenKIM; 2023. doi:10.25950/b3425ab9 [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. ![]() 23 Citations (19 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 (high confidence) B. Waters, D. S. Karls, I. Nikiforov, R. Elliott, E. Tadmor, and B. Runnels, “Automated determination of grain boundary energy and potential-dependence using the OpenKIM framework,” Computational Materials Science. 2022. link Times cited: 5 USED (high confidence) W. Ko, J. Jeon, C.-H. Lee, J.-K. Lee, and B.-J. Lee, “Intergranular embrittlement of iron by phosphorus segregation: an atomistic simulation,” Modelling and Simulation in Materials Science and Engineering. 2013. link Times cited: 14 Abstract: The intergranular embrittlement in bcc iron by the grain bou… read more USED (low confidence) S. R. Maalouf and S. Vel, “Nonlinear elastic behavior of 2D materials using molecular statics and comparisons with first principles calculations,” Physica E: Low-dimensional Systems and Nanostructures. 2023. link Times cited: 2 USED (low confidence) H. L. Mai, X. Cui, D. Scheiber, L. Romaner, and S. Ringer, “Phosphorus and transition metal co-segregation in ferritic iron grain boundaries and its effects on cohesion,” Acta Materialia. 2023. link Times cited: 2 USED (low confidence) P. Olsson, P. Hiremath, and S. Melin, “Atomistic investigation of the impact of phosphorus impurities on the tungsten grain boundary decohesion,” Computational Materials Science. 2023. link Times cited: 2 USED (low confidence) H. Lu et al., “The change of glass transition temperature under general stress state in amorphous materials,” Extreme Mechanics Letters. 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) Y. Tang et al., “Tailoring microstructure of metallic glass for delocalized plasticity by pressure annealing: Forward and inverse studies,” Acta Materialia. 2021. link Times cited: 7 USED (low confidence) P. Lejček, S. Hofmann, M. Všianská, and M. Šob, “Entropy matters in grain boundary segregation,” Acta Materialia. 2021. link Times cited: 19 USED (low confidence) S. Attarian and S. Xiao, “Development of a 2NN-MEAM potential for boron.” 2021. link Times cited: 2 Abstract: In this paper, we present the first work in developing a sec… read more USED (low confidence) C. Zhang et al., “Crystallization of the P3Sn4 Phase upon Cooling P2Sn5 Liquid by Molecular Dynamics Simulation Using a Machine Learning Interatomic Potential,” Journal of Physical Chemistry C. 2021. link Times cited: 3 Abstract: We performed molecular dynamics simulations to study the cry… read more USED (low confidence) P. Lejček and S. Hofmann, “Entropy-dominated grain boundary segregation,” Journal of Materials Science. 2021. link Times cited: 5 USED (low confidence) P. Paranjape, P. Gopal, and S. G. Srinivasan, “First-principles study of diffusion and interactions of hydrogen with silicon, phosphorus, and sulfur impurities in nickel,” Journal of Applied Physics. 2019. link Times cited: 4 Abstract: Using density functional theory (DFT), we systematically stu… read more USED (low confidence) A. V. Verkhovykh, A. Mirzoev, and D. Mirzaev, “Interaction of Phosphorus with Impurity Atoms in BCC Iron,” Solid State Phenomena. 2018. link Times cited: 0 Abstract: The paper presents the results of modelling of phosphorus in… read more USED (low confidence) P. Lejček, M. Šob, and V. Paidar, “Interfacial segregation and grain boundary embrittlement: An overview and critical assessment of experimental data and calculated results,” Progress in Materials Science. 2017. link Times cited: 146 USED (low confidence) B. Liu, H. Zhang, J. Tao, Z. R. Liu, X. Chen, and Y. Zhang, “Development of a second-nearest-neighbor modified embedded atom method potential for silicon–phosphorus binary system,” Computational Materials Science. 2016. link Times cited: 8 USED (low confidence) K.-M. Kim et al., “100 texture evolution in bcc Fe sheets - Computational design and experiments,” Acta Materialia. 2016. link Times cited: 21 USED (low confidence) W. Ko, J. Park, J. Byun, L. Jaekon, N. Kim, and B.-J. Lee, “Manipulation of surface energy anisotropy in iron using surface segregation of phosphorus: An atomistic simulation,” Scripta Materialia. 2013. link Times cited: 14 USED (low confidence) H. Bhadeshia, “Chapter 11 – The Embrittlement and Fracture of Steels.” 2017. link Times cited: 3 NOT USED (high confidence) A. Markidonov, D. Lubyanoi, V. Kovalenko, and M. Starostenkov, “Calculation of the Thermodynamic Characteristics of Fe–P System by the Molecular Dynamics Method,” Steel in Translation. 2019. link Times cited: 0 NOT USED (high confidence) A. Mirzoev, Y. M. Ridnyi, and A. V. Verkhovykh, “Ab initio Computer Simulation of the Energy Parameters and the Magnetic Effects in Ternary Fe–X–C (X = Si, P, S, Cr, Mn) Systems,” Russian Metallurgy (Metally). 2019. link Times cited: 4 |
Funding | Not available |
Short KIM ID
The unique KIM identifier code.
| MO_179420363944_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_KoJimLee_2012_FeP__MO_179420363944_002 |
DOI |
10.25950/b3425ab9 https://doi.org/10.25950/b3425ab9 https://commons.datacite.org/doi.org/10.25950/b3425ab9 |
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_KoJimLee_2012_FeP__MO_179420363944_001 |
Grade | Name | Category | Brief Description | Full Results | Aux File(s) |
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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 |
A | 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 |
P | 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 | 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 | 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.
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.
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) |
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Cohesive energy versus lattice constant curve for bcc Fe v004 | view | 10454 | |
Cohesive energy versus lattice constant curve for bcc P v004 | view | 10215 | |
Cohesive energy versus lattice constant curve for diamond Fe v004 | view | 11117 | |
Cohesive energy versus lattice constant curve for diamond P v004 | view | 9807 | |
Cohesive energy versus lattice constant curve for fcc Fe v004 | view | 11264 | |
Cohesive energy versus lattice constant curve for fcc P v004 | view | 10749 | |
Cohesive energy versus lattice constant curve for sc Fe v004 | view | 10969 | |
Cohesive energy versus lattice constant curve for sc P v004 | view | 8882 |
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) |
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Elastic constants for bcc Fe at zero temperature v006 | view | 44835 | |
Elastic constants for fcc Fe at zero temperature v006 | view | 50565 | |
Elastic constants for sc Fe at zero temperature v006 | view | 33203 |
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) |
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Equilibrium crystal structure and energy for P in AFLOW crystal prototype A_mC16_12_2ij v001 | view | 113007 |
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) |
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Equilibrium crystal structure and energy for Fe in AFLOW crystal prototype A_cF4_225_a v003 | view | 474496 | |
Equilibrium crystal structure and energy for Fe in AFLOW crystal prototype A_cI2_229_a v003 | view | 157429 | |
Equilibrium crystal structure and energy for Fe in AFLOW crystal prototype A_hP2_194_c v003 | view | 178637 | |
Equilibrium crystal structure and energy for Fe in AFLOW crystal prototype A_tP28_136_f2ij v003 | view | 450839 |
Test | Test Results | Link to Test Results page | Benchmark time
Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.
Measured in Millions of Whetstone Instructions (MWI) |
---|---|---|---|
Relaxed energy as a function of tilt angle for a 100 symmetric tilt grain boundary in bcc Fe v001 | view | 27711674 | |
Relaxed energy as a function of tilt angle for a 111 symmetric tilt grain boundary in bcc Fe v001 | view | 47467762 | |
Relaxed energy as a function of tilt angle for a 100 symmetric tilt grain boundary in fcc Fe v001 | view | 32693666 |
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 Fe v007 | view | 23841 | |
Equilibrium zero-temperature lattice constant for bcc P v007 | view | 24507 | |
Equilibrium zero-temperature lattice constant for diamond Fe v007 | view | 24358 | |
Equilibrium zero-temperature lattice constant for diamond P v007 | view | 26871 | |
Equilibrium zero-temperature lattice constant for fcc Fe v007 | view | 25694 | |
Equilibrium zero-temperature lattice constant for fcc P v007 | view | 23383 | |
Equilibrium zero-temperature lattice constant for sc Fe v007 | view | 24442 | |
Equilibrium zero-temperature lattice constant for sc P v007 | view | 24810 |
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 Fe v005 | view | 221468 | |
Equilibrium lattice constants for hcp P v005 | view | 214953 |
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 | 5013429 |
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 | 94427 |
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 | 743714 |
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) |
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Vacancy formation and migration energy for bcc Fe | view | 760058 |
Test | Error Categories | Link to Error page |
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Elastic constants for bcc P at zero temperature v006 | other | view |
Elastic constants for diamond Fe at zero temperature v001 | other | view |
Elastic constants for diamond P at zero temperature v001 | other | view |
Elastic constants for fcc P at zero temperature v006 | other | view |
Elastic constants for sc P at zero temperature v006 | other | view |
Test | Error Categories | Link to Error page |
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Elastic constants for hcp Fe at zero temperature v004 | other | view |
Elastic constants for hcp P at zero temperature v004 | other | view |
Test | Error Categories | Link to Error page |
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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 |
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Linear thermal expansion coefficient of bcc Fe at 293.15 K under a pressure of 0 MPa v001 | other | view |
Test | Error Categories | Link to Error page |
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Broken-bond fit of high-symmetry surface energies in bcc Fe v004 | other | view |
MEAM_LAMMPS_KoJimLee_2012_FeP__MO_179420363944_002.txz | Tar+XZ | Linux and OS X archive |
MEAM_LAMMPS_KoJimLee_2012_FeP__MO_179420363944_002.zip | Zip | Windows archive |
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 |