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Sim_LAMMPS_MEAM_LiyanageKimHouze_2014_FeC__SM_652425777808_001

Interatomic potential for Carbon (C), Iron (Fe).
Use this Potential

Title
A single sentence description.
LAMMPS MEAM potential for Fe-C developed by Liyanage et al. (2014) v001
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.
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.

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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 TypeSimulator Model
KIM API Version2.2
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

(Click here to learn more about Verification Checks)

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.

Species: Fe
Species: C


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.

Species: Fe
Species: C


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.

Species: C
Species: Fe


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.

Species: C
Species: Fe


Cubic Crystal Basic Properties Table

Species: C

Species: Fe





Equilibrium structure and energy for a crystal structure at zero temperature and pressure v002

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
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cF16_227_c v002 view 194371
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cF240_202_h2i v002 view 17103367
Equilibrium crystal structure and energy for Fe in AFLOW crystal prototype A_cF4_225_a v002 view 87069
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cF8_227_a v002 view 143707
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cI16_206_c v002 view 65864
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cI16_229_f v002 view 82937
Equilibrium crystal structure and energy for Fe in AFLOW crystal prototype A_cI2_229_a v002 view 55838
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cI8_214_a v002 view 115584
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cP1_221_a v002 view 83044
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cP20_221_gj v002 view 90229
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP12_194_bc2f v002 view 54988
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP12_194_e2f v002 view 55960
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP16_194_e3f v002 view 101228
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP2_191_c v002 view 95928
Equilibrium crystal structure and energy for Fe in AFLOW crystal prototype A_hP2_194_c v002 view 72001
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP4_194_bc v002 view 64123
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP4_194_f v002 view 76418
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP8_194_ef v002 view 75387
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR10_166_5c v002 view 58755
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR14_166_7c v002 view 142088
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR2_166_c v002 view 39008
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR4_166_2c v002 view 65375
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR60_166_2h4i v002 view 1374756
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_mC16_12_4i v002 view 104173
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oC16_65_mn v002 view 271476
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oC16_65_pq v002 view 78866
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oC8_65_gh v002 view 65378
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oI120_71_lmn6o v002 view 3709074
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oP16_62_4c v002 view 71940
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_tI8_139_h v002 view 66258
Equilibrium crystal structure and energy for Fe in AFLOW crystal prototype A_tP28_136_f2ij v002 view 83302
Equilibrium crystal structure and energy for CFe in AFLOW crystal prototype AB2_hP3_191_a_c v002 view 51313
Equilibrium crystal structure and energy for CFe in AFLOW crystal prototype AB2_oP12_62_c_2c v002 view 87535
Equilibrium crystal structure and energy for CFe in AFLOW crystal prototype AB3_hP8_182_c_g v002 view 79216
Equilibrium crystal structure and energy for CFe in AFLOW crystal prototype AB3_oP16_62_c_cd v002 view 114107
Equilibrium crystal structure and energy for CFe in AFLOW crystal prototype AB3_tI32_82_g_3g v002 view 110705
Equilibrium crystal structure and energy for CFe in AFLOW crystal prototype AB4_cP5_215_a_e v002 view 100050
Equilibrium crystal structure and energy for CFe in AFLOW crystal prototype AB4_mP10_11_e_4e v002 view 72487
Equilibrium crystal structure and energy for CFe in AFLOW crystal prototype AB4_tI10_87_a_h v002 view 42471


Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007

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


Equilibrium lattice constants for hexagonal bulk structures at zero temperature and pressure v005

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_000

EquilibriumCrystalStructure__TD_457028483760_002

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

No Driver
Verification Check Error Categories Link to Error page
MemoryLeak__VC_561022993723_004 other view
PeriodicitySupport__VC_895061507745_004 other view



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