Xue-Feng Lu

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...

Bi doping enhances the thermoelectric properties of tetragonal tungsten bronze Sr0.7Ba0.3Nb2O6 ceramics

Unveiling the ion-selective storage mechanism in N, P Co-Doped GeSx (x = 1, 2) monolayers: A first-principles paradigm for high-performance anode

Influence of solute elements and grain gradient on the mechanical properties of Fe-Mn alloys

This study systematically investigates the effects of solute atoms and gradient nanograined (GNG) on the mechanical properties and microscopic deformation mechanisms of FeMnSiC alloys. Using molecular dynamics simulations, the influence of Mn, Si, and C additions on the stress–strain response, dislocation evolution, ph...