Fundamental Thermodynamic, Kinetic, and Mechanical Properties of Lithium and Its Alloys.

ABSTRACT: Lithium alloying reactions are beneficial in promoting uniform plating and stripping of lithium metal in all-solid-state batteries. First-principles calculations are performed to predict thermodynamic, kinetic, and mechanical properties of lithium and several important Li-M alloys (M = Mg, Ag, Zn, Al, Ga, In, Sn, Sb, and Bi). While the Li-Mg binary system forms a solid solution, most other lithium-metal alloys prefer stoichiometric intermetallic compounds with common local motifs that enable fast Li diffusion. Lithium and Li-rich alloys exhibit an unusually flat energy landscape along paths that connect BCC to close-packed structures like FCC and HCP, with important implications for mechanical properties. Very low migration barriers for Li diffusion that rival those of superion conductors

SUBMITTER: Behara SS 

PROVIDER: S-EPMC11325559 | biostudies-literature | 2024 Aug

REPOSITORIES: biostudies-literature