| Title
A single sentence description.
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Dislocation core energy for cubic crystals at a set of dislocation core cutoff radii v002 |
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| Description | This Test Driver computes the dislocation core energy of a cubic crystal at zero temperature and pressure for a specific set of dislocation core cutoff radii. First, it generates several periodic atomistic supercells containing a dislocation dipole. 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. The supercell is increased in size until the disolcation core energy converges. Finally, after checking the independence of the results from the simulation cell geometry, the dislocation core energies are determined for each dislocation core radius. |
| Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
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None |
| Contributor |
Yichen Qian |
| Maintainer |
Claire Waters |
| Developer |
Yichen Qian Yaser Afshar Daniel S. Karls Nicolas Bertin David Cereceda Ellad B. Tadmor Claire Waters |
| Published on KIM | 2023 |
| How to Cite |
There is a newer version of this item. See DislocationCoreEnergyCubic__TD_452950666597_003 This Test Driver originally published in [1-2] is archived in OpenKIM [3-5]. [1] He S, Overly E, Bulatov V, Marian J, Cereceda D. Coupling 2D atomistic information to 3D kink-pair enthalpy models of screw dislocations in bcc metals. Physical Review Materials. 2019;3(10):103603. doi:10.1103/PhysRevMaterials.3.103603 — (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] Bertin N, Cai W, Aubry S, Bulatov VV. Core energies of dislocations in bcc metals. Physical Review Materials. 2021;5(2):025002. doi:10.1103/PhysRevMaterials.5.025002 [3] 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 [4] 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 [5] Elliott RS, Tadmor EB. Knowledgebase of Interatomic Models (KIM) Application Programming Interface (API). OpenKIM; 2011. doi:10.25950/ff8f563a |
| Funding |
Award Title: Collaborative Research: Reliable Materials Simulation based on the Knowledgebase of Interatomic Models (KIM) Award Number: NSF DMR-1834251 Funder: National Science Foundation |
| Short KIM ID
The unique KIM identifier code.
| TD_452950666597_002 |
| 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__TD_452950666597_002 |
| DOI |
10.25950/ebecf626 https://doi.org/10.25950/ebecf626 https://commons.datacite.org/doi.org/10.25950/ebecf626 |
| KIM Item Type | Test Driver |
| Properties
Properties as defined in kimspec.edn.
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| 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 |
| Previous Version | DislocationCoreEnergyCubic__TD_452950666597_001 |