| Title
A single sentence description.
|
LAMMPS ReaxFF potential for CsPbI3 developed by Pols et al (2021) v000 |
|---|---|
| Description | A set of ReaxFF parameters for CsPbI3 has been obtained by fitting the force field to a set of reference data calculated with density functional theory with the PBE + DFT-D3(BJ) exchange-correlation functional in the VASP software package. The training set included different perovskite phases of CsPbI3 and precursor structures (CsI and PbI2). The calculations covered equations of state, atomic charges, formation energies, defect formation energies, and defect migration barriers. |
| Species
The supported atomic species.
| Cs, I, Pb |
| Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
|
None |
| Content Origin | The parameter file for the ReaxFF potential was extracted from the supporting information section of the Pols et paper as published online by ACS at https://pubs.acs.org/doi/10.1021/acs.jpclett.1c01192 |
| Contributor |
Evangelos Voyiatzis |
| Maintainer |
Evangelos Voyiatzis |
| Developer |
Mike Pols José Manuel Vicent-Luna Ivo Filot Adri C. T. van Duin Shuxia Tao |
| Published on KIM | 2025 |
| How to Cite |
This Simulator Model originally published in [1] is archived in OpenKIM [2-4]. [1] Atomistic Insights Into the Degradation of Inorganic Halide Perovskite CsPbI3: A Reactive Force Field Molecular Dynamics Study. J Phys Chem Lett . 2021June;12:5519−5525. doi:10.1021/acs.jpclett.1c01192 — (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] Pols M, Vicent-Luna JM, Filot I, Duin ACT van, Tao S. LAMMPS ReaxFF potential for CsPbI3 developed by Pols et al (2021) v000. OpenKIM; 2025. doi:10.25950/2446d944 [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 |
| Funding | Not available |
| Short KIM ID
The unique KIM identifier code.
| SM_367523551183_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.
| Sim_LAMMPS_ReaxFF_PolsVincentLunaFilot_2021_CsPbI__SM_367523551183_000 |
| DOI |
10.25950/2446d944 https://doi.org/10.25950/2446d944 https://commons.datacite.org/doi.org/10.25950/2446d944 |
| KIM Item Type | Simulator Model |
| KIM API Version | 2.3 |
| Simulator Name
The name of the simulator as defined in kimspec.edn.
| LAMMPS |
| Potential Type | reax |
| Simulator Potential | reaxff |
| Run Compatibility | portable-models |
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