Sim_LAMMPS_MEAM_LiyanageKimHouze_2014_FeC__SM_652425777808_001
| Title
A single sentence description.
|
LAMMPS MEAM potential for Fe-C developed by Liyanage et al. (2014) v001 |
|---|---|
| Citations
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|
| Description |
Structural, elastic, and thermal properties of cementite (Fe3C) were studied using a modified embedded atom method (MEAM) potential for iron-carbon (Fe-C) alloys. Previously developed Fe and C single-element potentials were used to develop a Fe-C alloy MEAM potential, using a statistics-based optimization scheme to reproduce structural and elastic properties of cementite, the interstitial energies of C in bcc Fe, and heat of formation of Fe-C alloys in L12 and B1 structures. The stability of cementite was investigated by molecular dynamics simulations at high temperatures. The nine single-crystal elastic constants for cementite were obtained by computing total energies for strained cells. Polycrystalline elastic moduli for cementite were calculated from the single-crystal elastic constants of cementite. The formation energies of (001), (010), and (100) surfaces of cementite were also calculated. The melting temperature and the variation of specific heat and volume with respect to temperature were investigated by performing a two-phase (solid/liquid) molecular dynamics simulation of cementite. The predictions of the potential are in good agreement with first-principles calculations and 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.
| C, 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/C.html#Fe-C) |
| Contributor |
Daniel S. Karls |
| Maintainer |
Daniel S. Karls |
| Developer |
Laalitha S. I. Liyanage Seong-Gon Kim Jeff Houze Sungho Kim Mark A. Tschopp Michael I. Baskes Mark F. Horstemeyer |
| Published on KIM | 2021 |
| How to Cite |
This Simulator Model originally published in [1] is archived in OpenKIM [2-4]. [1] Liyanage LSI, Kim S-G, Houze J, Kim S, Tschopp MA, Baskes MI, et al. Structural, elastic, and thermal properties of cementite (\mathrmFe_3C) calculated using a modified embedded atom method. Phys Rev B [Internet]. 2014Mar;89(9):094102. Available from: https://link.aps.org/doi/10.1103/PhysRevB.89.094102 doi:10.1103/PhysRevB.89.094102 — (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] Liyanage LSI, Kim S-G, Houze J, Kim S, Tschopp MA, Baskes MI, et al. LAMMPS MEAM potential for Fe-C developed by Liyanage et al. (2014) v001. OpenKIM; 2021. doi:10.25950/c339c239 [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. |
| Funding | Not available |
| Short KIM ID
The unique KIM identifier code.
| SM_652425777808_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_LiyanageKimHouze_2014_FeC__SM_652425777808_001 |
| DOI |
10.25950/c339c239 https://doi.org/10.25950/c339c239 https://commons.datacite.org/doi.org/10.25950/c339c239 |
| 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_LiyanageKimHouze_2014_FeC__SM_652425777808_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 |
| 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 |
| N/A | 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: CSpecies: Fe
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.
Creators:
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 CFe in AFLOW crystal prototype A2B5_mC28_15_f_e2f v002 | view | 120852 | |
| Equilibrium crystal structure and energy for CFe in AFLOW crystal prototype A3B7_hP20_186_c_b2c v002 | view | 111830 | |
| Equilibrium crystal structure and energy for CFe in AFLOW crystal prototype A6B23_cF116_225_e_acfh v002 | view | 1917446 |
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 C v007 | view | 22675 | |
| Equilibrium zero-temperature lattice constant for bcc Fe v007 | view | 22160 | |
| Equilibrium zero-temperature lattice constant for diamond C v007 | view | 29669 | |
| Equilibrium zero-temperature lattice constant for diamond Fe v007 | view | 28049 | |
| Equilibrium zero-temperature lattice constant for fcc C v007 | view | 29448 | |
| Equilibrium zero-temperature lattice constant for fcc Fe v007 | view | 26283 | |
| Equilibrium zero-temperature lattice constant for sc C v007 | view | 25620 | |
| Equilibrium zero-temperature lattice constant for sc Fe v007 | view | 18847 |
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 C v005 | view | 186554 | |
| Equilibrium lattice constants for hcp Fe v005 | view | 187291 |
EquilibriumCrystalStructure__TD_457028483760_001
EquilibriumCrystalStructure__TD_457028483760_002
| Test | Error Categories | Link to Error page |
|---|---|---|
| Equilibrium crystal structure and energy for CFe in AFLOW crystal prototype A2B5_aP28_2_4i_10i v002 | other | view |
LatticeConstant2DHexagonalEnergy__TD_034540307932_002
| Test | Error Categories | Link to Error page |
|---|---|---|
| Cohesive energy and equilibrium lattice constant of graphene v002 | other | view |
LatticeConstantCubicEnergy__TD_475411767977_007
LatticeConstantHexagonalEnergy__TD_942334626465_005
| Test | Error Categories | Link to Error page |
|---|---|---|
| Equilibrium lattice constants for hcp C v005 | other | view |
| Equilibrium lattice constants for hcp Fe v005 | other | view |
No Driver
| Verification Check | Error Categories | Link to Error page |
|---|---|---|
| MemoryLeak__VC_561022993723_004 | other | view |
| PeriodicitySupport__VC_895061507745_004 | other | view |
| Sim_LAMMPS_MEAM_LiyanageKimHouze_2014_FeC__SM_652425777808_001.txz | Tar+XZ | Linux and OS X archive |
| Sim_LAMMPS_MEAM_LiyanageKimHouze_2014_FeC__SM_652425777808_001.zip | Zip | Windows archive |