| Title
A single sentence description.
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Elastic constants for arbitrary crystals at zero temperature and pressure v001 |
|---|---|
| Description | Computes the elastic constants for an arbitrary crystal. A robust computational protocol is used, attempting multiple methods and step sizes to achieve an acceptably low error in numerical differentiation and deviation from material symmetry. The crystal structure is specified using the AFLOW prototype designation as part of the Crystal Genome testing framework. In addition, the distance from the obtained elasticity tensor to the nearest isotropic tensor is computed. |
| 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 |
I Nikiforov |
| Maintainer |
I Nikiforov |
| Developer |
I Nikiforov Ellad B. Tadmor |
| Published on KIM | 2025 |
| How to Cite |
This Test Driver originally published in [1-2] is archived in OpenKIM [3-5]. [1] Tadmor EB, Smith GS, Bernstein N, Kaxiras E. Mixed finite element and atomistic formulation for complex crystals. Phys Rev B [Internet]. 1999Jan;59(1):235–45. Available from: https://link.aps.org/doi/10.1103/PhysRevB.59.235 doi:10.1103/PhysRevB.59.235 — (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] Morin L, Gilormini P, Derrien K. Generalized Euclidean Distances for Elasticity Tensors. Journal of Elasticity [Internet]. 2019June;138(2):221–32. Available from: http://dx.doi.org/10.1007/s10659-019-09741-z doi:10.1007/s10659-019-09741-z [3] Nikiforov I, Tadmor EB. Elastic constants for arbitrary crystals at zero temperature and pressure v001. OpenKIM; 2025. doi:10.25950/922d328f [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_034002468289_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.
| ElasticConstantsCrystal__TD_034002468289_001 |
| DOI |
10.25950/922d328f https://doi.org/10.25950/922d328f https://commons.datacite.org/doi.org/10.25950/922d328f |
| KIM Item Type | Test Driver |
| Properties
Properties as defined in kimspec.edn.
| |
| KIM API Version | 2.3 |
| Simulator Name
The name of the simulator as defined in kimspec.edn.
| ase |
| 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 | ElasticConstantsCrystal__TD_034002468289_000 |