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MEAM_LAMMPS_SunRamachandranWick_2018_TiAl__MO_022920256108_001

Interatomic potential for Aluminum (Al), Titanium (Ti).
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Title
A single sentence description.
MEAM potential for TiAl alloys developed by Sun et al. (2018) v001
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.
Interatomic potentials for pure Ti and Al and binary TiAl were developed utilizing the second nearest neighbor modified embedded-atom method (MEAM) formalism. The potentials were parameterized to reproduce multiple properties spanning bulk solids, solid surfaces, solid/liquid phase changes, and liquid interfacial properties. This parametrization was carried out using a newly developed optimization procedure that combined a fitness function's simple minimization with a genetic algorithm to efficiently span the parameter space. The resulting MEAM potentials gave good agreement with experimental and DFT solid and liquid properties and reproduced the melting points for Ti, Al, and TiAl. However, the surface tensions from the model consistently underestimated experimental values. Liquid TiAl's surface was found to be mostly covered with Al atoms, showing that Al has a significant propensity for the liquid/air interface.
Species
The supported atomic species.
Al, Ti
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
None
Content Origin Files are provided by Collin D. Wick (Louisiana Tech University) on Feb 4, 2021, and posted with his permission.
Contributor Yaser Afshar
Maintainer Yaser Afshar
Developer Shoutian Sun
Bala R. Ramachandran
Collin D. Wick
Published on KIM 2021
How to Cite Click here to download this citation in BibTeX format.
Funding Not available
Short KIM ID
The unique KIM identifier code.
MO_022920256108_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.
MEAM_LAMMPS_SunRamachandranWick_2018_TiAl__MO_022920256108_001
DOI 10.25950/b3c76733
https://doi.org/10.25950/b3c76733
https://commons.datacite.org/doi.org/10.25950/b3c76733
KIM Item Type
Specifies whether this is a Portable Model (software implementation of an interatomic model); Portable Model with parameter file (parameter file to be read in by a Model Driver); Model Driver (software implementation of an interatomic model that reads in parameters).
Portable Model using Model Driver MEAM_LAMMPS__MD_249792265679_001
DriverMEAM_LAMMPS__MD_249792265679_001
KIM API Version2.2
Potential Type meam
Previous Version MEAM_LAMMPS_SunRamachandranWick_2018_TiAl__MO_022920256108_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
B 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
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
P vc-unit-conversion mandatory
The model is able to correctly convert its energy and/or forces to different unit sets; 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: Al
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: Al
Species: Ti


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: Al
Species: Ti


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.

Species: Ti
Species: Al


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: Al
Species: Ti


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.

Species: Al


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: Al
Species: Ti


Cubic Crystal Basic Properties Table

Species: Al

Species: Ti





Cohesive energy versus lattice constant curve for monoatomic cubic lattices v003

Creators:
Contributor: karls
Publication Year: 2019
DOI: https://doi.org/10.25950/64cb38c5

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 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)
Cohesive energy versus lattice constant curve for bcc Al v004 view 5948
Cohesive energy versus lattice constant curve for bcc Ti v004 view 5997
Cohesive energy versus lattice constant curve for diamond Al v004 view 6007
Cohesive energy versus lattice constant curve for diamond Ti v004 view 5948
Cohesive energy versus lattice constant curve for fcc Al v004 view 5918
Cohesive energy versus lattice constant curve for fcc Ti v004 view 5968
Cohesive energy versus lattice constant curve for sc Al v004 view 16251
Cohesive energy versus lattice constant curve for sc Ti v004 view 7436


Elastic constants for cubic crystals at zero temperature and pressure v006

Creators: Junhao Li and Ellad Tadmor
Contributor: tadmor
Publication Year: 2019
DOI: https://doi.org/10.25950/5853fb8f

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 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)
Elastic constants for bcc Al at zero temperature v006 view 23860
Elastic constants for bcc Ti at zero temperature v006 view 37536
Elastic constants for diamond Al at zero temperature v001 view 59487
Elastic constants for diamond Ti at zero temperature v001 view 103498
Elastic constants for fcc Al at zero temperature v006 view 24974
Elastic constants for fcc Ti at zero temperature v006 view 44976
Elastic constants for sc Al at zero temperature v006 view 45065
Elastic constants for sc Ti at zero temperature v006 view 25352


Equilibrium structure and energy for a crystal structure at zero temperature and pressure v000

Creators:
Contributor: ilia
Publication Year: 2023
DOI: https://doi.org/10.25950/53ef2ea4

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 AlTi in AFLOW crystal prototype A2B_oC12_65_acg_h v000 view 86357
Equilibrium crystal structure and energy for AlTi in AFLOW crystal prototype A2B_tI24_141_2e_e v000 view 146345
Equilibrium crystal structure and energy for AlTi in AFLOW crystal prototype A3B_cP4_221_c_a v000 view 76492
Equilibrium crystal structure and energy for AlTi in AFLOW crystal prototype A3B_tI8_139_ad_b v000 view 72835
Equilibrium crystal structure and energy for Al in AFLOW crystal prototype A_cF4_225_a v000 view 76425
Equilibrium crystal structure and energy for Ti in AFLOW crystal prototype A_cF4_225_a v000 view 87314
Equilibrium crystal structure and energy for Al in AFLOW crystal prototype A_cI2_229_a v000 view 66921
Equilibrium crystal structure and energy for Ti in AFLOW crystal prototype A_cI2_229_a v000 view 68777
Equilibrium crystal structure and energy for Ti in AFLOW crystal prototype A_hP2_194_c v000 view 59117
Equilibrium crystal structure and energy for Ti in AFLOW crystal prototype A_hP3_191_ad v000 view 64197
Equilibrium crystal structure and energy for AlTi in AFLOW crystal prototype AB2_cF12_216_a_bc v000 view 120804
Equilibrium crystal structure and energy for AlTi in AFLOW crystal prototype AB3_cF16_225_a_bc v000 view 117950
Equilibrium crystal structure and energy for AlTi in AFLOW crystal prototype AB3_hP8_194_c_h v000 view 77430
Equilibrium crystal structure and energy for AlTi in AFLOW crystal prototype AB_tP2_123_a_d v000 view 82691


Relaxed energy as a function of tilt angle for a symmetric tilt grain boundary within a cubic crystal v003

Creators:
Contributor: brunnels
Publication Year: 2022
DOI: https://doi.org/10.25950/2c59c9d6

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 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)
Relaxed energy as a function of tilt angle for a 100 symmetric tilt grain boundary in fcc Al v003 view 7442274
Relaxed energy as a function of tilt angle for a 110 symmetric tilt grain boundary in fcc Al v001 view 26545973
Relaxed energy as a function of tilt angle for a 111 symmetric tilt grain boundary in fcc Al v001 view 17289959
Relaxed energy as a function of tilt angle for a 112 symmetric tilt grain boundary in fcc Al v001 view 85637004


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 Al v007 view 13397
Equilibrium zero-temperature lattice constant for bcc Ti v007 view 14054
Equilibrium zero-temperature lattice constant for diamond Al v007 view 15168
Equilibrium zero-temperature lattice constant for diamond Ti v007 view 14292
Equilibrium zero-temperature lattice constant for fcc Al v007 view 14660
Equilibrium zero-temperature lattice constant for fcc Ti v007 view 14193
Equilibrium zero-temperature lattice constant for sc Al v007 view 13616
Equilibrium zero-temperature lattice constant for sc Ti v007 view 14054


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 Al v005 view 294640
Equilibrium lattice constants for hcp Ti v005 view 256836


Linear thermal expansion coefficient of cubic crystal structures v001

Creators: Mingjian Wen
Contributor: mjwen
Publication Year: 2019
DOI: https://doi.org/10.25950/fc69d82d

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 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)
Linear thermal expansion coefficient of fcc Al at 293.15 K under a pressure of 0 MPa v001 view 37375686


Stacking and twinning fault energies of an fcc lattice at zero temperature and pressure v002

Creators:
Contributor: SubrahmanyamPattamatta
Publication Year: 2019
DOI: https://doi.org/10.25950/b4cfaf9a

Intrinsic and extrinsic stacking fault energies, unstable stacking fault energy, unstable twinning energy, stacking fault energy as a function of fractional displacement, and gamma surface for a monoatomic FCC 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)
Stacking and twinning fault energies for fcc Al v002 view 14068448





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