Title
A single sentence description.
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EAM potential (LAMMPS cubic hermite tabulation) for Fe developed by Mendelev et al. (2003); Potential #5 v005 |
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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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Two procedures were developed to fit interatomic potentials of the embedded-atom method (EAM) form and applied to determine a potential which describes crystalline and liquid iron. While both procedures use perfect crystal and crystal defect data, the first procedure also employs the first-principles forces in a model liquid and the second procedure uses experimental liquid structure factor data. These additional types of information were incorporated to ensure more reasonable descriptions of atomic interactions at small separations than is provided using standard approaches, such as fitting to the universal binding energy relation. The new potentials (provided herein) are, on average, in better agreement with the experimental or first-principles lattice parameter, elastic constants, point-defect energies, bcc–fcc transformation energy, liquid density, liquid structure factor, melting temperature and other properties than other existing EAM iron potentials. This is potential #5 from [M.I. Mendelev, S. Han, D.J. Srolovitz, G.J. Ackland, D.Y. Sun and M. Asta, Phil. Mag. 83, 3977-3994 (2003)]. |
Species
The supported atomic species.
| Fe |
Content Origin | http://www.ctcms.nist.gov/potentials/Fe.html |
Contributor |
mendelev |
Maintainer |
mendelev |
Author | |
Publication Year | 2018 |
Source Citations
A citation to primary published work(s) that describe this KIM Item.
| Mendelev MI, et al. (2003) Development of new interatomic potentials appropriate for crystalline and liquid iron. Philosophical Magazine 83(35):3977–3994. doi:10.1080/14786430310001613264 |
Item Citation | Click here to download a citation in BibTeX format. |
Short KIM ID
The unique KIM identifier code.
| MO_942420706858_005 |
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.
| EAM_Dynamo_MendelevHanSrolovitz_2003Potential5_Fe__MO_942420706858_005 |
DOI |
10.25950/b73f2bfe https://doi.org/10.25950/b73f2bfe https://search.datacite.org/works/10.25950/b73f2bfe |
KIM Item Type
Specifies whether this is a Stand-alone Model (software implementation of an interatomic model); Parameterized Model (parameter file to be read in by a Model Driver); Model Driver (software implementation of an interatomic model that reads in parameters).
| Parameterized Model using Model Driver EAM_Dynamo__MD_120291908751_005 |
Driver | EAM_Dynamo__MD_120291908751_005 |
KIM API Version | 2.0 |
Programming Language(s)
The programming languages used in the code and the percentage of the code written in each one. "N/A" means "not applicable" and refers to model parameterizations which only include parameter tables and have no programming language.
| N/A |
Previous Version | EAM_Dynamo_MendelevHanSrolovitz_2003Potential5_Fe__MO_942420706858_004 |
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 |
B | vc-forces-numerical-derivative | consistency | Forces computed by the model agree with numerical derivatives of the energy; see full description. |
Results | Files |
P | 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 |
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.
Click on any thumbnail to get a full size image.
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.
Click on any thumbnail to get a full size image.
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.
Click on any thumbnail to get a full size image.
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.
Click on any thumbnail to get a full size image.
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.
Click on any thumbnail to get a full size image.
Test | Test Results | Link to Test Results page | Benchmark time
Usertime muliplied 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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CohesiveEnergyVsLatticeConstant_bcc_Fe__TE_509164219708_002 | view | 2639 | |
CohesiveEnergyVsLatticeConstant_diamond_Fe__TE_747158614799_002 | view | 2529 | |
CohesiveEnergyVsLatticeConstant_fcc_Fe__TE_431563044903_002 | view | 3372 | |
CohesiveEnergyVsLatticeConstant_sc_Fe__TE_418244980127_002 | view | 3262 |
Test | Test Results | Link to Test Results page | Benchmark time
Usertime muliplied 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) |
---|---|---|---|
ElasticConstantsCubic_bcc_Fe__TE_740506315238_004 | view | 3225 | |
ElasticConstantsCubic_fcc_Fe__TE_943136713920_004 | view | 3812 | |
ElasticConstantsCubic_sc_Fe__TE_828391579283_004 | view | 3812 |
Test | Test Results | Link to Test Results page | Benchmark time
Usertime muliplied 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) |
---|---|---|---|
ElasticConstantsHexagonal_hcp_Fe__TE_092069407629_003 | view | 3959 |
Test | Test Results | Link to Test Results page | Benchmark time
Usertime muliplied 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) |
---|---|---|---|
LatticeConstantCubicEnergy_bcc_Fe__TE_727622321684_005 | view | 1686 | |
LatticeConstantCubicEnergy_diamond_Fe__TE_099190649546_005 | view | 1356 | |
LatticeConstantCubicEnergy_fcc_Fe__TE_342002765394_005 | view | 1686 | |
LatticeConstantCubicEnergy_sc_Fe__TE_839734634070_005 | view | 1539 |
Test | Test Results | Link to Test Results page | Benchmark time
Usertime muliplied 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) |
---|---|---|---|
LatticeConstantHexagonalEnergy_hcp_Fe__TE_035924073553_004 | view | 16714 |
Test | Test Results | Link to Test Results page | Benchmark time
Usertime muliplied 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) |
---|---|---|---|
SurfaceEnergyCubicCrystalBrokenBondFit_bcc_Fe__TE_493894422725_003 | view | 12772 |
EAM_Dynamo_MendelevHanSrolovitz_2003Potential5_Fe__MO_942420706858_005.txz | Tar+XZ | Linux and OS X archive |
EAM_Dynamo_MendelevHanSrolovitz_2003Potential5_Fe__MO_942420706858_005.zip | Zip | Windows archive |
Metadata snapshot archives: https://s3.openkim.org/archives/models/MO_942420706858_005 |
This Model requires a Model Driver. Archives for the Model Driver EAM_Dynamo__MD_120291908751_005 appear below.
EAM_Dynamo__MD_120291908751_005.txz | Tar+XZ | Linux and OS X archive |
EAM_Dynamo__MD_120291908751_005.zip | Zip | Windows archive |