DOI: 10.1063/1.4905141. Novel phases of lithium-aluminum binaries from first-principles structural search

Novel phases of lithium-aluminum binaries from first-principles structural search

10.1063/1.4905141

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Intermetallic Li–Al compounds are on the one hand key materials for light-weight engineering, and on the other hand, they have been proposed for high-capacity electrodes for Li batteries. We determine from first-principles the phase diagram of Li–Al binary crystals using the minima hopping structural prediction method. Beside reproducing the experimentally reported phases (LiAl, Li3Al2, Li9Al4, LiAl3, and Li2Al), we unveil a structural variety larger than expected by discovering six unreported binary phases likely to be thermodynamically stable. Finally, we discuss the behavior of the elastic constants and of the electric potential profile of all Li–Al stable compounds as a function of their stoichiometry.

Bibliography

Sarmiento-PÃ©rez, R., Cerqueira, T. F. T., Valencia-Jaime, I., Amsler, M., Goedecker, S., Romero, A. H., Botti, S., & Marques, M. A. L. (2015). Novel phases of lithium-aluminum binaries from first-principles structural search. The Journal of Chemical Physics, 142(2).

Authors 8

Rafael Sarmiento-Pérez (first)
Tiago F. T. Cerqueira (additional)
Irais Valencia-Jaime (additional)
Maximilian Amsler (additional)
Stefan Goedecker (additional)
Aldo H. Romero (additional)
Silvana Botti (additional)
Miguel A. L. Marques (additional)

References 37 Referenced 15

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See supplementary material at http://dx.doi.org/10.1063/1.4905141 for phonon band structures of all stoichiometries. (10.1063/1.4905141)
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Dates

Type	When
Created	10 years, 7 months ago (Jan. 14, 2015, 1:05 p.m.)
Deposited	2 years, 1 month ago (July 17, 2023, 2:37 a.m.)
Indexed	3 weeks, 5 days ago (July 30, 2025, 7:04 a.m.)
Issued	10 years, 7 months ago (Jan. 14, 2015)
Published	10 years, 7 months ago (Jan. 14, 2015)
Published Online	10 years, 7 months ago (Jan. 14, 2015)
Published Print	10 years, 7 months ago (Jan. 14, 2015)

Funders 2

Marie Curie Action
Awards1
1. PIIFR-GA-2011-911070
Marie Curie Actions
Awards1
1. PIIFR-GA-2011-911070

BibTeX

@article{Sarmiento_P_rez_2015, title={Novel phases of lithium-aluminum binaries from first-principles structural search}, volume={142}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.4905141}, DOI={10.1063/1.4905141}, number={2}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Sarmiento-Pérez, Rafael and Cerqueira, Tiago F. T. and Valencia-Jaime, Irais and Amsler, Maximilian and Goedecker, Stefan and Romero, Aldo H. and Botti, Silvana and Marques, Miguel A. L.}, year={2015}, month=jan }

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  "subject": [],
  "published-other": {
    "date-parts": [
      [
        2015,
        1,
        14
      ]
    ]
  },
  "published": {
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        2015,
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        14
      ]
    ]
  },
  "article-number": "024710"
}