Title
A single sentence description.
|
LAMMPS EAM potential for Fe-Cr-W developed by Bonny et al. (2013) v001 |
---|---|
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] Bonny G, Castin N, Bullens J, Bakaev A, Klaver TPC, Terentyev D. 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. |
Citations
This panel presents information regarding the papers that have cited the interatomic potential (IP) whose page you are on. The OpenKIM machine learning based Deep Citation framework is used to determine whether the citing article actually used the IP in computations (denoted by "USED") or only provides it as a background citation (denoted by "NOT USED"). For more details on Deep Citation and how to work with this panel, click the documentation link at the top of the panel. The word cloud to the right is generated from the abstracts of IP principle source(s) (given below in "How to Cite") and the citing articles that were determined to have used the IP in order to provide users with a quick sense of the types of physical phenomena to which this IP is applied. The bar chart shows the number of articles that cited the IP per year. Each bar is divided into green (articles that USED the IP) and blue (articles that did NOT USE the IP). Users are encouraged to correct Deep Citation errors in determination by clicking the speech icon next to a citing article and providing updated information. This will be integrated into the next Deep Citation learning cycle, which occurs on a regular basis. OpenKIM acknowledges the support of the Allen Institute for AI through the Semantic Scholar project for providing citation information and full text of articles when available, which are used to train the Deep Citation ML algorithm. |
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.
Help us to determine which of the papers that cite this potential actually used it to perform calculations. If you know, click the .
|
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://commons.datacite.org/doi.org/10.25950/a8d59af8 |
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 | eam |
Simulator Potential | hybrid/overlay |
Run Compatibility | portable-models |
Programming Language(s)
The programming languages used in the code and the percentage of the code written in each one.
| 100.00% F# |
Previous Version | Sim_LAMMPS_EAM_BonnyCastinBullens_2013_FeCrW__SM_699257350704_000 |
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 |
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 |
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 |
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.
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.
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.
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.
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.
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.
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)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)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.
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 CrFe in AFLOW crystal prototype A2B_cF24_227_c_b at zero temperature and pressure v000 | view | 4606580 | |
Elastic constants for FeW in AFLOW crystal prototype A2B_hP12_194_ah_f at zero temperature and pressure v000 | view | 21066432 |
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 |
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 |
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 Cr at 293.15 K under a pressure of 0 MPa v002 | view | 385583 | |
Linear thermal expansion coefficient of bcc Fe at 293.15 K under a pressure of 0 MPa v002 | view | 448591 | |
Linear thermal expansion coefficient of bcc W at 293.15 K under a pressure of 0 MPa v002 | view | 421553 |
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) |
---|---|---|---|
Broken-bond fit of high-symmetry surface energies in bcc Cr v004 | view | 4136402 | |
Broken-bond fit of high-symmetry surface energies in bcc Fe v004 | view | 4395326 | |
Broken-bond fit of high-symmetry surface energies in bcc W v004 | view | 4441327 |
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) |
---|---|---|---|
Monovacancy formation energy and relaxation volume for bcc Cr | view | 65593731 | |
Monovacancy formation energy and relaxation volume for bcc Fe | view | 37669180 | |
Monovacancy formation energy and relaxation volume for bcc W | view | 60510456 |
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) |
---|---|---|---|
Vacancy formation and migration energy for bcc Cr | view | 67009674 | |
Vacancy formation and migration energy for bcc Fe | view | 117101872 | |
Vacancy formation and migration energy for bcc W | view | 159821786 |
Test | Error Categories | Link to Error page |
---|---|---|
Elastic constants for diamond W at zero temperature v001 | other | view |
Elastic constants for fcc Fe at zero temperature v006 | other | view |
Elastic constants for fcc W at zero temperature v006 | other | view |
Test | Error Categories | Link to Error page |
---|---|---|
Elastic constants for hcp Cr at zero temperature v004 | other | view |
Elastic constants for hcp Fe at zero temperature v004 | other | view |
Elastic constants for hcp W at zero temperature v004 | other | view |
Test | Error Categories | Link to Error page |
---|---|---|
Equilibrium crystal structure and energy for Cr in AFLOW crystal prototype A_cP8_223_ac v000 | other | view |
Test | Error Categories | Link to Error page |
---|---|---|
Equilibrium crystal structure and energy for CrFe in AFLOW crystal prototype A3B_tI8_139_ad_b v002 | other | view |
Equilibrium crystal structure and energy for Fe in AFLOW crystal prototype A_tP1_123_a v002 | other | view |
Test | Error Categories | Link to Error page |
---|---|---|
Relaxed energy as a function of tilt angle for a 112 symmetric tilt grain boundary in fcc Fe v000 | other | view |
Test | Error Categories | Link to Error page |
---|---|---|
Linear thermal expansion coefficient of bcc Cr at 293.15 K under a pressure of 0 MPa v001 | other | view |
Test | Error Categories | Link to Error page |
---|---|---|
Broken-bond fit of high-symmetry surface energies in bcc Cr v004 | other | view |
Broken-bond fit of high-symmetry surface energies in bcc Fe v004 | other | view |
Broken-bond fit of high-symmetry surface energies in bcc W v004 | other | view |
Verification Check | Error Categories | Link to Error page |
---|---|---|
DimerContinuityC1__VC_303890932454_004 | other | view |
MemoryLeak__VC_561022993723_004 | other | view |
SpeciesSupportedAsStated__VC_651200051721_002 | other | view |
Sim_LAMMPS_EAM_BonnyCastinBullens_2013_FeCrW__SM_699257350704_001.txz | Tar+XZ | Linux and OS X archive |
Sim_LAMMPS_EAM_BonnyCastinBullens_2013_FeCrW__SM_699257350704_001.zip | Zip | Windows archive |