2026-06-12T03:12:11Z https://archive.materialscloud.org/oai2d

oai:materialscloud.org:skbnr-9wx61 2026-03-12T15:14:57Z openaire_data community-mcarchive

Turlo, Vladyslav Hu, Yang Sklenard, Benoit Vels, Wouter Romanyuk, Yaroslav Turlo, Vladyslav 2026-03-12 <p>Photothermal (photonic) sintering crystallizes as-deposited amorphous LiCoO2 (LCO) cathodes for solid-state thin-film batteries using millisecond, surface-localized heating. However, process design often relies on 1D models with phase-averaged, temperature-independent properties, which can mispredict peak temperatures and thermal damage margins. Here we develop a multiscale, data-driven framework that provides phase- and grain-size–resolved thermophysical inputs for stoichiometric LCO. We train an Allegro neural network potential with near-ab initio accuracy, enabling Green–Kubo calculations of thermal conductivity for crystalline and amorphous phases. The low, weakly density-dependent conductivity of amorphous LCO motivates its use as an effective intergranular phase in a thin-interface model that reproduces observed grain-size–dependent thermal transport. Combined with measured wavelength-resolved optical properties in 1D multiphysics simulations, we show amorphous LCO absorbs more strongly and reaches higher peak temperatures than crystalline LCO; thus crystalline, constant-property models systematically overestimate safe operating windows.</p> application/zip text/markdown https://doi.org/10.24435/materialscloud:3e-w9 oai:materialscloud.org:skbnr-9wx61 mcid:2026.59 eng Materials Cloud https://archive.materialscloud.org/communities/mcarchive https://doi.org/10.24435/materialscloud:ch-9k info:eu-repo/semantics/openAccess Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode molecular dynamics neural network potential thermal conductivity heat transfer photonic sintering LiCoO2 MARVEL/P1 Critical role of phase-dependent properties in modeling photothermal sintering of LiCoO2 cathodes info:eu-repo/semantics/other