Metal Site Substitution Regulates Li+ Transport in Li2ZrCl6 Halide Solid Electrolytes: A Comparative Atomistic Study of Zn, Ti, and Ca
Li2ZrCl6 is a cost-effective chloride solid electrolyte for all-solid-state batteries, yet the mechanistic relationship between dopant chemistry and Li+ transport remains insufficiently understood. Building on prior data-driven screening, Zn, Ti, and Ca are examined as representative metal-site substituents using fix...