title: Novel phases of lithium-aluminum binaries from first-principles structural search.
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.
authors.affiliation: Institut Lumière Matière (UMR5306) and ETSF, Université Lyon 1-CNRS, Université de Lyon, F-69622 Villeurbanne Cedex, France.
authors.forename: Rafael
authors.initials: R
authors.lastname: Sarmiento-Pérez
authors.affiliation: Institut Lumière Matière (UMR5306) and ETSF, Université Lyon 1-CNRS, Université de Lyon, F-69622 Villeurbanne Cedex, France.
authors.forename: Tiago F T
authors.initials: TF
authors.lastname: Cerqueira
authors.affiliation: Institut Lumière Matière (UMR5306) and ETSF, Université Lyon 1-CNRS, Université de Lyon, F-69622 Villeurbanne Cedex, France.
authors.forename: Irais
authors.initials: I
authors.lastname: Valencia-Jaime
authors.affiliation: Department of Physics, Universität Basel, Klingelbergstr. 82, 4056 Basel, Switzerland.
authors.forename: Maximilian
authors.initials: M
authors.lastname: Amsler
authors.affiliation: Department of Physics, Universität Basel, Klingelbergstr. 82, 4056 Basel, Switzerland.
authors.forename: Stefan
authors.initials: S
authors.lastname: Goedecker
authors.affiliation: Physics Department, West Virginia University, Morgantown, West Virginia 26506-6315, USA.
authors.forename: Aldo H
authors.initials: AH
authors.lastname: Romero
authors.affiliation: Institut Lumière Matière (UMR5306) and ETSF, Université Lyon 1-CNRS, Université de Lyon, F-69622 Villeurbanne Cedex, France.
authors.forename: Silvana
authors.initials: S
authors.lastname: Botti
authors.affiliation: Institut Lumière Matière (UMR5306) and ETSF, Université Lyon 1-CNRS, Université de Lyon, F-69622 Villeurbanne Cedex, France.
authors.forename: Miguel A L
authors.initials: MA
authors.lastname: Marques