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Title: 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 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.
Authors:
; ; ;  [1] ;  [1] ;  [2] ; ;  [3] ;  [4]
  1. Institut Lumière Matière (UMR5306) and ETSF, Université Lyon 1-CNRS, Université de Lyon, F-69622 Villeurbanne Cedex (France)
  2. (Mexico)
  3. Department of Physics, Universität Basel, Klingelbergstr. 82, 4056 Basel (Switzerland)
  4. Physics Department, West Virginia University, Morgantown, West Virginia 26506-6315 (United States)
Publication Date:
OSTI Identifier:
22415850
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 142; Journal Issue: 2; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; ALUMINIUM; ALUMINIUM COMPOUNDS; BINARY ALLOY SYSTEMS; CRYSTALS; ELASTICITY; ELECTRIC POTENTIAL; ELECTRODES; INTERMETALLIC COMPOUNDS; LITHIUM; PHASE DIAGRAMS; PHASE STABILITY; STOICHIOMETRY; VISIBLE RADIATION