Jump to: Tests | Visualizers | Files | Wiki

Sim_LAMMPS_MEAM_KimJungLee_2009_FeTiC__SM_531038274471_000

Title
A single sentence description.
LAMMPS MEAM potential for Fe-Ti-C developed by Kim, Jung, and Lee (2009) v000
Description Modified embedded-atom method (MEAM) interatomic potentials for the Fe–Ti–C and Fe–Ti–N ternary systems have been developed based on the previously developed MEAM potentials for sub-unary and binary systems. An attempt was made to find a way to determine ternary potential parameters using the corresponding binary parameters. The calculated coherent interface properties, interfacial energy, work of separation and misfit strain energy between body-centered cubic Fe and NaCl-type TiC or TiN were reasonable when compared with relevant first-principles calculations under the same condition. The applicability of the present potentials for atomistic simulations to investigate nucleation kinetics of TiC or TiN precipitates and their effects on mechanical properties in steels is also demonstrated.
Species
The supported atomic species.
C, Fe, Ti
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#Fe-Ti-C)
Contributor karls
Maintainer karls
Author Daniel S. Karls
Publication Year 2019
Item Citation

This Simulator Model originally published in [1] is archived in OpenKIM [2-4].

[1] Kim H-K, Jung W-S, Lee B-J. Modified embedded-atom method interatomic potentials for the Fe–Ti–C and Fe–Ti–N ternary systems. Acta Materialia. 2009;57(11):3140–7. doi:10.1016/j.actamat.2009.03.019

[2] Karls DS. LAMMPS MEAM potential for Fe-Ti-C developed by Kim, Jung, and Lee (2009) v000. OpenKIM; 2019. doi:10.25950/82f4fba9

[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.
Short KIM ID
The unique KIM identifier code.
SM_531038274471_000
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_KimJungLee_2009_FeTiC__SM_531038274471_000
DOI 10.25950/82f4fba9
https://doi.org/10.25950/82f4fba9
https://search.datacite.org/works/10.25950/82f4fba9
KIM Item TypeSimulator Model
KIM API Version2.1
Simulator Name
The name of the simulator as defined in kimspec.edn.
LAMMPS
Potential Type meam
Simulator Potential meam/c

Verification Check Dashboard

(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
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
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

Visualizers (in-page)


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: C
Species: Fe
Species: Ti


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.

Species: Ti
Species: C
Species: Fe


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
Species: Ti


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.

Species: Fe
Species: Ti
Species: C


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: Ti
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: Fe
Species: C
Species: Ti


Cubic Crystal Basic Properties Table

Species: C

Species: Fe

Species: Ti



Tests

CohesiveEnergyVsLatticeConstant__TD_554653289799_003
This Test Driver uses LAMMPS to compute the cohesive energy of a given monoatomic cubic lattice (fcc, bcc, sc, or diamond) at a variety of lattice spacings. The lattice spacings range from a_min (=a_min_frac*a_0) to a_max (=a_max_frac*a_0) where a_0, a_min_frac, and a_max_frac are read from stdin (a_0 is typically approximately equal to the equilibrium lattice constant). The precise scaling and number of lattice spacings sampled between a_min and a_0 (a_0 and a_max) is specified by two additional parameters passed from stdin: N_lower and samplespacing_lower (N_upper and samplespacing_upper). Please see README.txt for further details.
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)
CohesiveEnergyVsLatticeConstant_bcc_C__TE_381992859743_003 view 4127
CohesiveEnergyVsLatticeConstant_bcc_Fe__TE_509164219708_003 view 4031
CohesiveEnergyVsLatticeConstant_bcc_Ti__TE_269215961393_003 view 3967
CohesiveEnergyVsLatticeConstant_diamond_C__TE_609752483801_003 view 4159
CohesiveEnergyVsLatticeConstant_diamond_Fe__TE_747158614799_003 view 3935
CohesiveEnergyVsLatticeConstant_diamond_Ti__TE_804305295553_003 view 3935
CohesiveEnergyVsLatticeConstant_fcc_C__TE_004682584752_003 view 4031
CohesiveEnergyVsLatticeConstant_fcc_Fe__TE_431563044903_003 view 3999
CohesiveEnergyVsLatticeConstant_fcc_Ti__TE_406056102498_003 view 4063
CohesiveEnergyVsLatticeConstant_sc_C__TE_095514597201_003 view 3999
CohesiveEnergyVsLatticeConstant_sc_Fe__TE_418244980127_003 view 4063
CohesiveEnergyVsLatticeConstant_sc_Ti__TE_376517511478_003 view 4063
ElasticConstantsCubic__TD_011862047401_006
Computes the cubic elastic constants for some common crystal types (fcc, bcc, sc, diamond) by calculating the hessian of the energy density with respect to strain. An estimate of the error associated with the numerical differentiation performed is reported.
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_C__TE_658794163909_006 view 3519
ElasticConstantsCubic_bcc_Fe__TE_740506315238_006 view 2591
ElasticConstantsCubic_bcc_Ti__TE_530002460811_006 view 2591
ElasticConstantsCubic_diamond_C__TE_266299090062_001 view 27127
ElasticConstantsCubic_diamond_Fe__TE_086965548050_001 view 18234
ElasticConstantsCubic_diamond_Ti__TE_528940095865_001 view 15707
ElasticConstantsCubic_fcc_C__TE_000146156270_006 view 10013
ElasticConstantsCubic_fcc_Fe__TE_943136713920_006 view 6014
ElasticConstantsCubic_fcc_Ti__TE_944384516355_006 view 2751
ElasticConstantsCubic_sc_C__TE_994329625827_006 view 3103
ElasticConstantsCubic_sc_Fe__TE_828391579283_006 view 2783
ElasticConstantsCubic_sc_Ti__TE_457585945605_006 view 2399
ElasticConstantsHexagonal__TD_612503193866_004
Computes the elastic constants for hcp crystals by calculating the hessian of the energy density with respect to strain. An estimate of the error associated with the numerical differentiation performed is reported.
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_C__TE_638600582934_004 view 2133
ElasticConstantsHexagonal_hcp_Fe__TE_092069407629_004 view 2260
ElasticConstantsHexagonal_hcp_Ti__TE_148372627069_004 view 2961
GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle__TD_410381120771_002
Computes grain boundary energy for a range of tilt angles given a crystal structure, tilt axis, and material.
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)
GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_bcc100_Fe__TE_175540441720_000 view 9423281
GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle_bcc110_Fe__TE_558145380113_000 view 31705020
LatticeConstant2DHexagonalEnergy__TD_034540307932_002
Given atomic species and structure type (graphene-like, 2H, or 1T) of a 2D hexagonal monolayer crystal, as well as an initial guess at the lattice spacing, this Test Driver calculates the equilibrium lattice spacing and cohesive energy using Polak-Ribiere conjugate gradient minimization in LAMMPS
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)
LatticeConstant2DHexagonalEnergy_graphene_C__TE_638394465817_002 view 2943
LatticeConstantCubicEnergy__TD_475411767977_007
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 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_C__TE_035231992677_007 view 3903
LatticeConstantCubicEnergy_bcc_Fe__TE_727622321684_007 view 6590
LatticeConstantCubicEnergy_bcc_Ti__TE_679433293274_007 view 7613
LatticeConstantCubicEnergy_diamond_C__TE_072855742236_007 view 8349
LatticeConstantCubicEnergy_diamond_Fe__TE_099190649546_007 view 9469
LatticeConstantCubicEnergy_diamond_Ti__TE_302148205183_007 view 11932
LatticeConstantCubicEnergy_fcc_C__TE_200775201868_007 view 10204
LatticeConstantCubicEnergy_fcc_Fe__TE_342002765394_007 view 10556
LatticeConstantCubicEnergy_fcc_Ti__TE_652085158810_007 view 9021
LatticeConstantCubicEnergy_sc_C__TE_515273288513_007 view 8189
LatticeConstantCubicEnergy_sc_Fe__TE_839734634070_007 view 8317
LatticeConstantCubicEnergy_sc_Ti__TE_129979632673_007 view 7677
LatticeConstantHexagonalEnergy__TD_942334626465_005
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 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_C__TE_698171651321_005 view 37503
LatticeConstantHexagonalEnergy_hcp_Fe__TE_035924073553_005 view 48486
LatticeConstantHexagonalEnergy_hcp_Ti__TE_433102354515_005 view 35975
LinearThermalExpansionCoeffCubic__TD_522633393614_001
This Test Driver uses LAMMPS to compute the linear thermal expansion coefficient at a finite temperature under a given pressure for a cubic lattice (fcc, bcc, sc, diamond) of a single given species.
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)
LinearThermalExpansionCoeffCubic_bcc_Fe__TE_506786620750_001 view 32409975
LinearThermalExpansionCoeffCubic_diamond_C__TE_640411322333_001 view 81194768
SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004
Calculates the surface energy of several high symmetry surfaces and produces a broken-bond model fit. In latex form, the fit equations are given by:

E_{FCC} (\vec{n}) = p_1 (4 \left( |x+y| + |x-y| + |x+z| + |x-z| + |z+y| +|z-y|\right)) + p_2 (8 \left( |x| + |y| + |z|\right)) + p_3 (2 ( |x+ 2y + z| + |x+2y-z| + |x-2y + z| + |x-2y-z| + |2x+y+z| + |2x+y-z| +|2x-y+z| +|2x-y-z| +|x+y+2z| +|x+y-2z| +|x-y+2z| +|x-y-2z| ) + c

E_{BCC} (\vec{n}) = p_1 (6 \left( | x+y+z| + |x+y-z| + |-x+y-z| + |x-y+z| \right)) + p_2 (8 \left( |x| + |y| + |z|\right)) + p_3 (4 \left( |x+y| + |x-y| + |x+z| + |x-z| + |z+y| +|z-y|\right)) +c.

In Python, these two fits take the following form:

def BrokenBondFCC(params, index):

import numpy
x, y, z = index
x = x / numpy.sqrt(x**2.+y**2.+z**2.)
y = y / numpy.sqrt(x**2.+y**2.+z**2.)
z = z / numpy.sqrt(x**2.+y**2.+z**2.)

return params[0]*4* (abs(x+y) + abs(x-y) + abs(x+z) + abs(x-z) + abs(z+y) + abs(z-y)) + params[1]*8*(abs(x) + abs(y) + abs(z)) + params[2]*(abs(x+2*y+z) + abs(x+2*y-z) +abs(x-2*y+z) +abs(x-2*y-z) + abs(2*x+y+z) +abs(2*x+y-z) +abs(2*x-y+z) +abs(2*x-y-z) + abs(x+y+2*z) +abs(x+y-2*z) +abs(x-y+2*z) +abs(x-y-2*z))+params[3]

def BrokenBondBCC(params, x, y, z):


import numpy
x, y, z = index
x = x / numpy.sqrt(x**2.+y**2.+z**2.)
y = y / numpy.sqrt(x**2.+y**2.+z**2.)
z = z / numpy.sqrt(x**2.+y**2.+z**2.)

return params[0]*6*(abs(x+y+z) + abs(x-y-z) + abs(x-y+z) + abs(x+y-z)) + params[1]*8*(abs(x) + abs(y) + abs(z)) + params[2]*4* (abs(x+y) + abs(x-y) + abs(x+z) + abs(x-z) + abs(z+y) + abs(z-y)) + params[3]
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_004 view 101405


Errors

CohesiveEnergyVsLatticeConstant__TD_554653289799_002

ElasticConstantsCubic__TD_011862047401_004
Test Error Categories Link to Error page
ElasticConstantsCubic_bcc_C__TE_658794163909_004 other view

ElasticConstantsFirstStrainGradient__TD_361847723785_000

LinearThermalExpansionCoeffCubic__TD_522633393614_000

SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_003
Test Error Categories Link to Error page
SurfaceEnergyCubicCrystalBrokenBondFit_bcc_Fe__TE_493894422725_003 other view

VacancyFormationEnergyRelaxationVolume__TD_647413317626_000

VacancyFormationMigration__TD_554849987965_000

No Driver
Verification Check Error Categories Link to Error page
UnitConversion__VC_128739598203_000 mismatch view



Wiki

Wiki is ready to accept new content.

Login to edit Wiki content