Novel phases of lithium-aluminum binaries from first-principles structural search
- Institut Lumière Matière (UMR5306) and ETSF, Université Lyon 1-CNRS, Université de Lyon, F-69622 Villeurbanne Cedex (France)
- Department of Physics, Universität Basel, Klingelbergstr. 82, 4056 Basel (Switzerland)
- Physics Department, West Virginia University, Morgantown, West Virginia 26506-6315 (United States)
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, Li{sub 3}Al{sub 2}, Li{sub 9}Al{sub 4}, LiAl{sub 3}, and Li{sub 2}Al), 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.
- OSTI ID:
- 22415850
- Journal Information:
- Journal of Chemical Physics, Vol. 142, Issue 2; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
Similar Records
A new phase in the system lithium-aluminum: Characterization of orthorhombic Li{sub 2}Al
Study of the reaction of lithium with isostructural A{sub 2}B and various Al{sub x}B alloys