Davide Tisi wins the best poster award at Marvel junior retreat

Davide is currently a post-doc at lab COSMO working on simulation of battery materials, mainly Lithium ortho-thiophosphate (Li₃PS₄). Li₃PS₄is a promising solid-state electrolyte for batteries, yet the microscopic mechanisms governing Li-ion transport within it remain unclear. In his work, Davide shows how they build machine learning potentials trained over state-of-the-art DFT references (PBEsol, SCAN, and PBE0), to study the electrical and thermal conductivity of all the known phases of Li₃PS₄ (α, β and γ), for large system sizes and timescales. He also discusses the physical origin of the observed superionic behaviour of Li₃PS₄: where the the PS₄ flipping drives a structural phase transition to a highly conductive phase, characterised by an enhancement of Li-site availability and by a drastic reduction in the activation energy of Li-ion diffusion.