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

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 structura...

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Bibliographic Details
Published in:The Journal of chemical physics 2015-01, Vol.142 (2), p.024710-024710
Main Authors: Sarmiento-Pérez, Rafael, Cerqueira, Tiago F T, Valencia-Jaime, Irais, Amsler, Maximilian, Goedecker, Stefan, Romero, Aldo H, Botti, Silvana, Marques, Miguel A L
Format: Article
Language:English
Subjects:
ALUMINIUM
ALUMINIUM COMPOUNDS
Aluminum compounds
Batteries
BINARY ALLOY SYSTEMS
Binary systems
Chemical Sciences
Crystal structure
CRYSTALS
Elastic properties
ELASTICITY
ELECTRIC POTENTIAL
ELECTRODES
First principles
Inorganic chemistry
INTERMETALLIC COMPOUNDS
LITHIUM
MATERIALS SCIENCE
or physical chemistry
PHASE DIAGRAMS
PHASE STABILITY
Phases
STOICHIOMETRY
Theoretical and
VISIBLE RADIATION
Weight reduction
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Summary: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.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.4905141