| Title
A single sentence description.
|
Dislocation core energy for bcc W computed at zero temperature for a set of dislocation core cutoff radii with burgers vector [0.5, 0.5, 0.5] along line direction [2, 2, 1] v000 |
|---|---|
| Description | This Test computes the dislocation core energy of a bcc W crystal at zero temperature and pressure with burgers vector [0.5, 0.5, 0.5] along line direction [2, 2, 1] for a specific set of dislocation core cutoff radii using the non-singular, isotropic and anisotropic elasticity formulations. See the DislocationCoreEnergyCubic test driver for more details. |
| Species
The supported atomic species.
| W |
| Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
|
None |
| Contributor |
Yichen Qian |
| Maintainer |
Brendon Waters |
| Developer |
Yichen Qian Yaser Afshar Daniel S. Karls Nicolas Bertin Vasily V Bulatov Ellad B. Tadmor David Cereceda Brendon Waters |
| Published on KIM | 2023 |
| How to Cite |
This Test is archived in OpenKIM [1-4]. [1] Qian Y, Afshar Y, Karls DS, Bertin N, Bulatov VV, Tadmor EB, et al. Dislocation core energy for bcc W computed at zero temperature for a set of dislocation core cutoff radii with burgers vector [0.5, 0.5, 0.5] along line direction [2, 2, 1] v000 [Internet]. OpenKIM; 2023. Available from: https://openkim.org/cite/TE_217185202752_000 [2] Qian Y, Afshar Y, Karls DS, Bertin N, Cereceda D, Tadmor EB, et al. Dislocation core energy for cubic crystals at a set of dislocation core cutoff radii v002. OpenKIM; 2023. doi:10.25950/ebecf626 [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.
| TE_217185202752_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.
| DislocationCoreEnergyCubic_bcc_W_0p50p50p5_221__TE_217185202752_000 |
| Citable Link | https://openkim.org/cite/TE_217185202752_000 |
| KIM Item Type | Test |
| Driver | DislocationCoreEnergyCubic__TD_452950666597_002 |
| Properties
Properties as defined in kimspec.edn.
| |
| KIM API Version | 2.3.0 |
| Simulator Name
The name of the simulator as defined in kimspec.edn.
| LAMMPS |
| Programming Language(s)
The programming languages used in the code and the percentage of the code written in each one.
| 100.00% Python |
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| LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 | other | view |
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|---|---|---|
| MEAM_LAMMPS_HiremathMelinBitzek_2022_W__MO_943864507178_001 | other | view |
| MEAM_LAMMPS_LeeBaskesKim_2001_W__MO_227263111062_001 | other | view |
| MEAM_LAMMPS_Lenosky_2017_W__MO_999198119251_002 | other | view |
| MEAM_LAMMPS_ParkFellingerLenosky_2012_W__MO_560940542741_002 | other | view |
| MEAM_LAMMPS_ShimParkCho_2003_NiW__MO_500937681860_002 | other | view |
| Model | Error Categories | Link to Error page |
|---|---|---|
| Morse_Shifted_GirifalcoWeizer_1959HighCutoff_W__MO_646516726498_004 | other | view |
| Morse_Shifted_GirifalcoWeizer_1959LowCutoff_W__MO_489351836217_004 | other | view |
| Morse_Shifted_GirifalcoWeizer_1959MedCutoff_W__MO_390128289865_004 | other | view |
| Model | Error Categories | Link to Error page |
|---|---|---|
| SNAP_LiChenZheng_2019_NbTaWMo__MO_560387080449_000 | other | view |
| Model | Error Categories | Link to Error page |
|---|---|---|
| Sim_LAMMPS_EAM_BonnyCastinBullens_2013_FeCrW__SM_699257350704_001 | other | view |
| Sim_LAMMPS_MEAM_Lenosky_2017_W__SM_631352869360_000 | other | view |
| Sim_LAMMPS_MEAM_ParkFellingerLenosky_2012_W__SM_163270462402_000 | other | view |
| DislocationCoreEnergyCubic_bcc_W_0p50p50p5_221__TE_217185202752_000.txz | Tar+XZ | Linux and OS X archive |
| DislocationCoreEnergyCubic_bcc_W_0p50p50p5_221__TE_217185202752_000.zip | Zip | Windows archive |
This Test requires a Test Driver. Archives for the Test Driver DislocationCoreEnergyCubic__TD_452950666597_002 appear below.
| DislocationCoreEnergyCubic__TD_452950666597_002.txz | Tar+XZ | Linux and OS X archive |
| DislocationCoreEnergyCubic__TD_452950666597_002.zip | Zip | Windows archive |