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Sim_LAMMPS_EAM_BonnyCastinBullens_2013_FeCrW__SM_699257350704_001

Interatomic potential for Chromium (Cr), Iron (Fe), Tungsten (W).
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Title
A single sentence description.
LAMMPS EAM potential for Fe-Cr-W developed by Bonny et al. (2013) v001
Citations

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Description Reduced activation steels are considered as structural materials for future fusion reactors. Besides iron and the main alloying element chromium, these steels contain other minor alloying elements, typically tungsten, vanadium and tantalum. In this work we study the impact of chromium and tungsten, being major alloying elements of ferritic Fe–Cr–W-based steels, on the stability and mobility of vacancy defects, typically formed under irradiation in collision cascades. For this purpose, we perform ab initio calculations, develop a many-body interatomic potential (EAM formalism) for large-scale calculations, validate the potential and apply it using an atomistic kinetic Monte Carlo method to characterize the lifetime and diffusivity of vacancy clusters. To distinguish the role of Cr and W we perform atomistic kinetic Monte Carlo simulations in Fe–Cr, Fe–W and Fe–Cr–W alloys. Within the limitation of transferability of the potentials it is found that both Cr and W enhance the diffusivity of vacancy clusters, while only W strongly reduces their lifetime. The cluster lifetime reduction increases with W concentration and saturates at about 1-2 at.%. The obtained results imply that W acts as an efficient 'breaker' of small migrating vacancy clusters and therefore the short-term annealing process of cascade debris is modified by the presence of W, even in small concentrations.


HISTORY:

Changes in version 001:
* Parameter files updated to match the latest (version 3) in NIST IPRP. This includes changing the values of 'Infinity' and 'NaN' in FeCrW_d.eam.alloy to 1e+8 and 0.0, respectively, and adding missing rows of zero values to FeCrW_s.eam.fs.
Species
The supported atomic species.
Cr, Fe, W
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-Cr-W)
Contributor Daniel S. Karls
Maintainer Daniel S. Karls
Developer Giovanni Bonny
N. Castin
J. Bullens
A. Bakaev
T.P.C. Klaver
D. Terentyev
Published on KIM 2021
How to Cite

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

[1] Bonny G, Castin N, Bullens J, Bakaev A, Klaver TCP, Terentyev D. On the mobility of vacancy clusters in reduced activation steels: an atomistic study in the Fe–Cr–W model alloy. Journal of Physics: Condensed Matter. 2013;25(31):315401. doi:10.1088/0953-8984/25/31/315401 — (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] LAMMPS EAM potential for Fe-Cr-W developed by Bonny et al. (2013) v001. OpenKIM; 2021. doi:10.25950/a8d59af8

[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_699257350704_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_EAM_BonnyCastinBullens_2013_FeCrW__SM_699257350704_001
DOI 10.25950/a8d59af8
https://doi.org/10.25950/a8d59af8
https://search.datacite.org/works/10.25950/a8d59af8
KIM Item TypeSimulator Model
KIM API Version2.2
Simulator Name
The name of the simulator as defined in kimspec.edn.
LAMMPS
Potential Type eam
Simulator Potential hybrid/overlay
Previous Version Sim_LAMMPS_EAM_BonnyCastinBullens_2013_FeCrW__SM_699257350704_000

(Click here to learn more about Verification Checks)

Grade Name Category Brief Description Full Results Aux File(s)
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
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
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.

Species: W
Species: Fe
Species: Cr


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: Fe
Species: Cr
Species: W


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: W
Species: Cr


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: Cr


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: W
Species: Fe
Species: Cr


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: Cr
Species: W
Species: Fe


Cubic Crystal Basic Properties Table

Species: Cr

Species: Fe

Species: W





Cohesive energy versus lattice constant curve for monoatomic cubic lattices v003

Creators: Daniel S. Karls
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 Cr v003 view 98398
Cohesive energy versus lattice constant curve for bcc Fe v003 view 64518
Cohesive energy versus lattice constant curve for bcc W v003 view 67686
Cohesive energy versus lattice constant curve for diamond Cr v003 view 76519
Cohesive energy versus lattice constant curve for diamond Fe v003 view 46895
Cohesive energy versus lattice constant curve for diamond W v003 view 59337
Cohesive energy versus lattice constant curve for fcc Cr v003 view 46756
Cohesive energy versus lattice constant curve for fcc Fe v003 view 76519
Cohesive energy versus lattice constant curve for fcc W v003 view 74805
Cohesive energy versus lattice constant curve for sc Cr v003 view 47055
Cohesive energy versus lattice constant curve for sc Fe v003 view 72904
Cohesive energy versus lattice constant curve for sc W v003 view 44160


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 Cr at zero temperature v006 view 282218
Elastic constants for bcc Fe at zero temperature v006 view 284107
Elastic constants for bcc W at zero temperature v006 view 276499
Elastic constants for diamond Cr at zero temperature v001 view 605297
Elastic constants for diamond Fe at zero temperature v001 view 960545
Elastic constants for fcc Cr at zero temperature v006 view 341009
Elastic constants for sc Cr at zero temperature v006 view 259004
Elastic constants for sc Fe at zero temperature v006 view 276596
Elastic constants for sc W at zero temperature v006 view 294598


Relaxed energy as a function of tilt angle for a symmetric tilt grain boundary within a cubic crystal v002

Creators: Brandon Runnels
Contributor: brunnels
Publication Year: 2019
DOI: https://doi.org/10.25950/4723cee7

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 bcc Fe v000 view 12058797
Relaxed energy as a function of tilt angle for a 110 symmetric tilt grain boundary in bcc Fe v000 view 13033497
Relaxed energy as a function of tilt angle for a 111 symmetric tilt grain boundary in bcc Fe v000 view 15036419
Relaxed energy as a function of tilt angle for a 112 symmetric tilt grain boundary in bcc Fe v000 view 58311112
Relaxed energy as a function of tilt angle for a 100 symmetric tilt grain boundary in fcc Fe v000 view 23413972
Relaxed energy as a function of tilt angle for a 110 symmetric tilt grain boundary in fcc Fe v000 view 208266655
Relaxed energy as a function of tilt angle for a 111 symmetric tilt grain boundary in fcc Fe v000 view 176797980


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 Cr v007 view 343972
Equilibrium zero-temperature lattice constant for bcc Fe v007 view 208786
Equilibrium zero-temperature lattice constant for bcc W v007 view 290722
Equilibrium zero-temperature lattice constant for diamond Cr v007 view 632394
Equilibrium zero-temperature lattice constant for diamond Fe v007 view 232468
Equilibrium zero-temperature lattice constant for diamond W v007 view 341436
Equilibrium zero-temperature lattice constant for fcc Cr v007 view 352069
Equilibrium zero-temperature lattice constant for fcc Fe v007 view 451178
Equilibrium zero-temperature lattice constant for fcc W v007 view 447674
Equilibrium zero-temperature lattice constant for sc Cr v007 view 342182
Equilibrium zero-temperature lattice constant for sc Fe v007 view 192594
Equilibrium zero-temperature lattice constant for sc W v007 view 546743


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 Cr v005 view 6013390
Equilibrium lattice constants for hcp Fe v005 view 6228897
Equilibrium lattice constants for hcp W v005 view 6334190


Linear thermal expansion coefficient of cubic crystal structures v001

Creators: Mingjian Wen
Contributor: Mwen
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 bcc Fe at 293.15 K under a pressure of 0 MPa v001 view 66212478
Linear thermal expansion coefficient of bcc W at 293.15 K under a pressure of 0 MPa v001 view 10050184




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