Na Vacancy-Driven Phase Transformation and Fast Ion Conduction in W-Doped Na₃SbS₄ from Machine Learning Force Fields.

ABSTRACT: Solid-state sodium batteries require effective electrolytes that conduct at room temperature. The Na₃PnCh₄ (Pn = P, Sb; Ch = S, Se) family has been studied for their high Na ion conductivity. The population of Na vacancies, which mediate ion diffusion in these materials, can be enhanced through aliovalent doping on the pnictogen site. To probe the microscopic role of extrinsic doping and its impact on diffusion and phase stability, we trained a machine learning force field for Na_3-x W _x Sb_1-x S₄ based on an equivariant graph neural network. Analysis of large-scale molecular dynamics trajectories shows that an increased Na vacancy population stabilizes the global cubic phase at lower temperatures with enh

SUBMITTER: Klarbring J 

PROVIDER: S-EPMC11467836 | biostudies-literature | 2024 Oct

REPOSITORIES: biostudies-literature