Sim_LAMMPS_MEAM_AsadiZaeemNouranian_2015_Fe__SM_042630680993_001
| Title
A single sentence description.
|
LAMMPS MEAM potential for Fe developed by Asadi et al. (2015) v001 |
|---|---|
| Description |
In this paper, molecular dynamics (MD) simulations based on the modified-embedded atom method (MEAM) and a phase-field crystal (PFC) model are utilized to quantitatively investigate the solid-liquid properties of Fe. A set of second nearest-neighbor MEAM parameters for high-temperature applications are developed for Fe, and the solid-liquid coexisting approach is utilized in MD simulations to accurately calculate the melting point, expansion in melting, latent heat, and solid-liquid interface free energy, and surface anisotropy. The required input properties to determine the PFC model parameters, such as liquid structure factor and fluctuations of atoms in the solid, are also calculated from MD simulations. The PFC parameters are calculated utilizing an iterative procedure from the inputs of MD simulations. The solid-liquid interface free energy and surface anisotropy are calculated using the PFC simulations. Very good agreement is observed between the results of our calculations from MEAM-MD and PFC simulations and the available modeling and experimental results in the literature. As an application of the developed model, the grain boundary free energy of Fe is calculated using the PFC model and the results are compared against experiments. HISTORY: Changes in version 001: * Change ibar parameter in library file to be integer rather than float to avoid LAMMPS type check error |
| Species
The supported atomic species.
| 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/Fe.html) |
| Contributor |
Daniel S. Karls |
| Maintainer |
Daniel S. Karls |
| Developer |
Ebrahim Asadi Mohsen Asle Zaeem Sasan Nouranian Michael I. Baskes |
| Published on KIM | 2021 |
| How to Cite |
This Simulator Model originally published in [1] is archived in OpenKIM [2-4]. [1] Asadi E, Asle Zaeem M, Nouranian S, Baskes MI. Quantitative modeling of the equilibration of two-phase solid-liquid Fe by atomistic simulations on diffusive time scales. Phys Rev B. 2015;91:024105. doi:10.1103/PhysRevB.91.024105 — (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] Asadi E, Zaeem MA, Nouranian S, Baskes MI. LAMMPS MEAM potential for Fe developed by Asadi et al. (2015) v001. OpenKIM; 2021. doi:10.25950/fa2eccc9 [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
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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. 
Help us to determine which of the papers that cite this potential actually used it to perform calculations. If you know, click the .
|
| Funding | Not available |
| Short KIM ID
The unique KIM identifier code.
| SM_042630680993_001 |
| Extended KIM ID
The long form of the KIM ID including a human readable prefix (100 characters max), two underscores, and the Short KIM ID. Extended KIM IDs can only contain alpha-numeric characters (letters and digits) and underscores and must begin with a letter.
| Sim_LAMMPS_MEAM_AsadiZaeemNouranian_2015_Fe__SM_042630680993_001 |
| DOI |
10.25950/fa2eccc9 https://doi.org/10.25950/fa2eccc9 https://commons.datacite.org/doi.org/10.25950/fa2eccc9 |
| KIM Item Type | Simulator Model |
| KIM API Version | 2.2 |
| Simulator Name
The name of the simulator as defined in kimspec.edn.
| LAMMPS |
| Potential Type | meam |
| Simulator Potential | meam |
| Run Compatibility | portable-models |
| Previous Version | Sim_LAMMPS_MEAM_AsadiZaeemNouranian_2015_Fe__SM_042630680993_000 |
| 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 |
| N/A | vc-periodicity-support | mandatory | Periodic boundary conditions are handled correctly; 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 |
| 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 |
BCC Lattice Constant
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.
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.
(No matching species)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.
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.
(No matching species)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.
FCC Stacking Fault Energies
This bar chart plot shows the intrinsic and extrinsic stacking fault energies as well as the unstable stacking and unstable twinning energies for face-centered cubic (fcc) predicted by the current model (shown in blue) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.
(No matching species)FCC Surface Energies
This bar chart plot shows the mono-atomic face-centered cubic (fcc) relaxed surface energies predicted by the current model (shown in blue) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.
(No matching species)SC Lattice Constant
This bar chart plot shows the mono-atomic simple cubic (sc) lattice constant predicted by the current model (shown in the unique color) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.
Cubic Crystal Basic Properties Table
Species: FeCreators:
Contributor: ilia
Publication Year: 2024
DOI: https://doi.org/10.25950/2f2c4ad3
Computes the equilibrium crystal structure and energy for an arbitrary crystal at zero temperature and applied stress by performing symmetry-constrained relaxation. The crystal structure is specified using the AFLOW prototype designation. Multiple sets of free parameters corresponding to the crystal prototype may be specified as initial guesses for structure optimization. No guarantee is made regarding the stability of computed equilibria, nor that any are the ground state.
| Test | 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 Fe in AFLOW crystal prototype A_cF4_225_a v002 | view | 136272 | |
| Equilibrium crystal structure and energy for Fe in AFLOW crystal prototype A_cI2_229_a v002 | view | 96590 | |
| Equilibrium crystal structure and energy for Fe in AFLOW crystal prototype A_hP2_194_c v002 | view | 44841 | |
| Equilibrium crystal structure and energy for Fe in AFLOW crystal prototype A_tP28_136_f2ij v002 | view | 125155 |
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 | 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 | 9276 | |
| Equilibrium zero-temperature lattice constant for diamond Fe v007 | view | 18184 | |
| Equilibrium zero-temperature lattice constant for fcc Fe v007 | view | 15313 | |
| Equilibrium zero-temperature lattice constant for sc Fe v007 | view | 25178 |
| Test | Error Categories | Link to Error page |
|---|---|---|
| Equilibrium crystal structure and energy for Fe in AFLOW crystal prototype A_tP1_123_a v002 | other | view |
LatticeConstantCubicEnergy__TD_475411767977_007
| Test | Error Categories | Link to Error page |
|---|---|---|
| Equilibrium zero-temperature lattice constant for bcc Fe v007 | other | view |
| Equilibrium zero-temperature lattice constant for diamond Fe v007 | other | view |
| Equilibrium zero-temperature lattice constant for fcc Fe v007 | other | view |
| Equilibrium zero-temperature lattice constant for sc Fe v007 | other | view |
LatticeConstantHexagonalEnergy__TD_942334626465_005
| Test | Error Categories | Link to Error page |
|---|---|---|
| Equilibrium lattice constants for hcp Fe v005 | other | view |
No Driver
| Verification Check | Error Categories | Link to Error page |
|---|---|---|
| InversionSymmetry__VC_021653764022_002 | other | view |
| MemoryLeak__VC_561022993723_004 | other | view |
| Objectivity__VC_813478999433_002 | other | view |
| PeriodicitySupport__VC_895061507745_004 | other | view |
| PermutationSymmetry__VC_903502816694_002 | other | view |
| Sim_LAMMPS_MEAM_AsadiZaeemNouranian_2015_Fe__SM_042630680993_001.txz | Tar+XZ | Linux and OS X archive |
| Sim_LAMMPS_MEAM_AsadiZaeemNouranian_2015_Fe__SM_042630680993_001.zip | Zip | Windows archive |