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

Authors: R. Sarmiento-Pérez, T.F.T. Cerqueira, I. Valencia-Jaime, M. Amsler, S. Goedecker, A.H. Romero, S. Botti, and M.A.L. Marques

Ref.: J. Chem. Phys. 142, 024710 (2015)

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, Li3 Al 2, Li9 Al 4, 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.

Citations: 7 (Google scholar)

DOI: 10.1063/1.4905141

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Bibtex:

@article{Sarmiento_P_rez_2015,
	doi = {10.1063/1.4905141},
	url = {https://doi.org/10.1063%2F1.4905141},
	year = 2015,
	month = {jan},
	publisher = {{AIP} Publishing},
	volume = {142},
	number = {2},
	pages = {024710},
	author = {Rafael Sarmiento-P{\'{e}}rez and Tiago F. T. Cerqueira and Irais Valencia-Jaime and Maximilian Amsler and Stefan Goedecker and Aldo H. Romero and Silvana Botti and Miguel A. L. Marques},
	title = {Novel phases of lithium-aluminum binaries from first-principles structural search},
	journal = {The Journal of Chemical Physics}
}