| 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 [1, 1, -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 [1, 1, -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 [1, 1, -1] v000 [Internet]. OpenKIM; 2023. Available from: https://openkim.org/cite/TE_630212150898_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_630212150898_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_11m1__TE_630212150898_000 |
| Citable Link | https://openkim.org/cite/TE_630212150898_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 |
| Model | 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) |
|---|---|---|---|
| EAM_MagneticCubic_DerletNguyenDudarev_2007_W__MO_195478838873_002 | view | 31980598 |
| Model | 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) |
|---|---|---|---|
| MEAM_LAMMPS_HiremathMelinBitzek_2022_W__MO_943864507178_001 | view | 34193811 | |
| MEAM_LAMMPS_LeeBaskesKim_2001_W__MO_227263111062_001 | view | 99330545 | |
| MEAM_LAMMPS_Lenosky_2017_W__MO_999198119251_002 | view | 64011810 | |
| MEAM_LAMMPS_ParkFellingerLenosky_2012_W__MO_560940542741_002 | view | 545826951 | |
| MEAM_LAMMPS_ShimParkCho_2003_NiW__MO_500937681860_002 | view | 28654396 |
| Model | 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) |
|---|---|---|---|
| Sim_LAMMPS_EAM_BonnyCastinBullens_2013_FeCrW__SM_699257350704_001 | view | 13111235 | |
| Sim_LAMMPS_MEAM_Lenosky_2017_W__SM_631352869360_000 | view | 69801983 | |
| Sim_LAMMPS_MEAM_ParkFellingerLenosky_2012_W__SM_163270462402_000 | view | 614817385 |
| Model | Error Categories | Link to Error page |
|---|---|---|
| LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 | 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 |
| DislocationCoreEnergyCubic_bcc_W_0p50p50p5_11m1__TE_630212150898_000.txz | Tar+XZ | Linux and OS X archive |
| DislocationCoreEnergyCubic_bcc_W_0p50p50p5_11m1__TE_630212150898_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 |