Critical role of phase-dependent properties in modeling photothermal sintering of LiCoO2 cathodes
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| Main Authors: | , , , , |
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| Format: | Preprint |
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2026
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| _version_ | 1866910168320573440 |
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| author | Hu, Yang Sklénard, Benoit Vels, Wouter Romanyuk, Yaroslav E. Turlo, Vladyslav |
| author_facet | Hu, Yang Sklénard, Benoit Vels, Wouter Romanyuk, Yaroslav E. Turlo, Vladyslav |
| contents | 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2604_21842 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Critical role of phase-dependent properties in modeling photothermal sintering of LiCoO2 cathodes Hu, Yang Sklénard, Benoit Vels, Wouter Romanyuk, Yaroslav E. Turlo, Vladyslav Materials Science 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. |
| title | Critical role of phase-dependent properties in modeling photothermal sintering of LiCoO2 cathodes |
| topic | Materials Science |
| url | https://arxiv.org/abs/2604.21842 |