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

摘要: Intermetallic Li–Al compounds are on the one hand key materials for light-weight engineering, and other hand, they have been proposed high-capacity electrodes Li batteries. We determine from first-principles phase diagram of binary crystals using minima hopping structural prediction method. Beside reproducing experimentally reported phases (LiAl, Li3Al2, Li9Al4, LiAl3, Li2Al), we unveil a variety larger than expected by discovering six unreported likely to be thermodynamically stable. Finally, discuss behavior elastic constants electric potential profile all stable as function their stoichiometry.