The DOI matches its Crossref record; 76 of the 76 references it cites were found in a registry or an index.
Lithium Concentration Dependent Elastic Properties of Battery Electrode Materials from First Principles Calculations
Open accessAbstract
This paper aims to help fill a gap in the literature on Li-ion battery electrode materials due to the absence of measured elastic constants needed for diffusion induced stress models. By examining results from new first principles density functional theory (DFT) calculations of LiCoO 2 , LiMn 2 O 4 , (and their delithiated hosts, CoO 2 and MnO 2 ), Li x Al alloys, and data from the extant literature on LiFePO 4 (and FePO 4 ), LiTi 2 O 4 (and Li 2 Ti 2 O 4 ), Li x Si, Li x Sn and lihtium graphite-interaction-compounds, a compelling picture emerges on the dependency of the elastic properties on Li concentration. Specifically, three distinct categories of behavior are found: (a) the averaged Young's moduli change very minimally upon lithiation of the spinel and olivine structures; (b) lithiation induced stiffening is observed only when new and stronger bonds between the Li ions and the host materials are formed in layered compounds; and (c) for alloy-forming electrode materials, such as Si, β - Sn and Al, the averaged Young's moduli of lithiated compounds follow the linear rule of mixtures. The tendency of ductile or brittle behavior electrode materials is investigated with the Pugh criterion, and a ductile to brittle transition was found to occur during lithiation of Al and β-Sn, but not in Si.
Overview
The claims and statistics of this paper haven’t been checked yet.
Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.
Integrity signals
Registry
Cites
Statistics
Verification
Claims the paper makes
The claims and statistics of this paper haven’t been checked yet.
Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.
Self-check
Percentages, sums and reported differences re-computed from the paper’s own numbers.
The self-check needs the paper’s full text.
Citations
Cites
Generalized Gradient Approximation Made Simple
Perdew, J. P., Burke, K., & Ernzerhof, M. (1996) · Physical Review Letters · doi:10.1103/physrevlett.77.3865 · Cited by 215,824
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
Kresse, G., & Furthmüller, J. (1996) · Physical Review B · doi:10.1103/physrevb.54.11169 · Cited by 123,652
Kresse, G., & Furthmüller, J. (1996) · Computational Materials Science · doi:10.1016/0927-0256(96)00008-0 · Cited by 75,638
Self-Consistent Equations Including Exchange and Correlation Effects
Kohn, W., & Sham, L. J. (1965) · Physical Review · doi:10.1103/physrev.140.a1133 · Cited by 64,135
Kresse, G., & Hafner, J. (1994) · Physical Review B · doi:10.1103/physrevb.49.14251 · Cited by 23,019
Hybrid functionals based on a screened Coulomb potential
Heyd, J., Scuseria, G. E., & Ernzerhof, M. (2003) · The Journal of Chemical Physics · doi:10.1063/1.1564060 · Cited by 19,629
Toward reliable density functional methods without adjustable parameters: The PBE0 model
Adamo, C., & Barone, V. (1999) · The Journal of Chemical Physics · doi:10.1063/1.478522 · Cited by 19,042
The Elastic Behaviour of a Crystalline Aggregate
Hill, R. (1952) · Proceedings of the Physical Society. Section A · doi:10.1088/0370-1298/65/5/307 · Cited by 11,503
XCII. Relations between the elastic moduli and the plastic properties of polycrystalline pure metals
Pugh, S. F. (1954) · The London, Edinburgh, and Dublin Philosophical Magazine and Journal of Science · doi:10.1080/14786440808520496 · Cited by 8,657
Phospho‐olivines as Positive‐Electrode Materials for Rechargeable Lithium Batteries
Padhi, A. K., Nanjundaswamy, K. S., & Goodenough, J. B. (1997) · Journal of The Electrochemical Society · doi:10.1149/1.1837571 · Cited by 7,933
Cited by
Review on modeling of the anode solid electrolyte interphase (SEI) for lithium-ion batteries
Wang, A., Kadam, S., Li, H., Shi, S., & Qi, Y. (2018) · npj Computational Materials · doi:10.1038/s41524-018-0064-0 · Cited by 1,639
Self-citationKoerver, R., Zhang, W., de Biasi, L., Schweidler, S., Kondrakov, A. O., Kolling, S., Brezesinski, T., Hartmann, P., Zeier, W. G., & Janek, J. (2018) · Energy & Environmental Science · doi:10.1039/c8ee00907d · Cited by 872
Singer, A., Zhang, M., Hy, S., Cela, D., Fang, C., Wynn, T. A., Qiu, B., Xia, Y., Liu, Z., Ulvestad, A., et al. (2018) · Nature Energy · doi:10.1038/s41560-018-0184-2 · Cited by 423
Metadata
- Authors
- Qi, Y., Hector, L. G., James, C., & Kim, K. J.
- Venue
- Journal of The Electrochemical Society
- Publisher
- The Electrochemical Society
- Published
- 2014
- Volume
- 161
- Issue
- 11
- Pages
- F3010-F3018
- ISSN
- 0013-4651 (ISSN-L)
- 1945-7111
- OpenAlex
- W1993107593
- Cited by
- 314
- References
- 76
- FWCI
- 9.55
- Type
- journal article
- Language
- en
- Open access
- hybrid
About these checks
Registry, retraction, Cites and statistics results are computed, not judged, with one exception: a printed reference that no index lists is read once by a model before it counts as a citation error. Claims are extracted by a model and kept only when their quote appears verbatim in the text; each cited source is then checked, with a model’s help, for whether it says what the claim relies on. Those verdicts can be wrong — read the claim’s quote and the cited source before relying on one.
Statistics and arithmetic are recomputed, not judged.
Confidence bands are shown only for fields calibrated on our annotated test set. None is calibrated yet, so no band is shown.
What counts as a claim ›How we measure confidence ›How we check this ›
Are you an author, or do you see a problem with this page? Request a review
How to cite
Cite CoChat for the checks on this page, and the paper for its own findings.
- This page
- CoChat. (2026). Citation check: Lithium Concentration Dependent Elastic Properties of Battery Electrode Materials from First Principles Calculations. https://app.cochat.ai/papers/10.1149/2.0031411jes
- The paper
- Qi, Y., Hector, L. G., James, C., & Kim, K. J. (2014). Lithium Concentration Dependent Elastic Properties of Battery Electrode Materials from First Principles Calculations. Journal of The Electrochemical Society. https://doi.org/10.1149/2.0031411jes
Data sources
Bibliographic data: Semantic Scholar, OpenAlex, Crossref.
Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
