33 citations · 61 across the 2 of their papers we have counts for
4 papers · 1 filter
Electrolytes for Li-ion all-solid-state batteries: a first-principles comparative study of Li10GeP2O12 and Li10GeP2S12 in the LISICON and LGPS phases
Giuliana Materzanini, Leonid Kahle, Aris Marcolongo +1
In this work we address Li-ion diffusion in thio-LISICON materials and in their oxide counterparts, exploring both the orthorhombic and tetragonal phases of Li10GeP2S12(LGPS) and L…
Li4-xGe1-xPxO4 a potential solid-state electrolyte for all-oxide microbatteries
E. Gilardi, G. Materzanini, L. Kahle +7
Solid-state electrolytes for Li-ion batteries are attracting growing interest as they allow building safer batteries, also using lithium metal anodes. Here we studied a compound in…
Unsupervised landmark analysis for jump detection in molecular dynamics simulations
Leonid Kahle, Albert Musaelian, Nicola Marzari +1
Molecular dynamics is a versatile and powerful method to study diffusion in solid-state ionic conductors, requiring minimal prior knowledge of equilibrium or transition states of t…
Modeling lithium-ion solid-state electrolytes with a pinball model
Leonid Kahle, Aris Marcolongo, Nicola Marzari
We introduce a simple and efficient model to describe the potential energy surface of lithium diffusing in a solid-state ionic conductor. First, we assume that the Li atoms are ful…