ArticleChemistry of materials : a publication of the American Chemical Society2025
A Cellular Automaton Simulation for Predicting Phase Evolution in Solid-State Reactions.
Article in Chemistry of materials : a publication of the American Chemical Society, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.
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2 citing papers in PubMed.
- Automating Chemical Reasoning in High-Throughput Phase Identification With a Probabilistic, LLM-Guided Framework.Advanced science (Weinheim, Baden-Wurttemberg, Germany) · 2026Article
- Ion correlations explain kinetic selectivity in diffusion-limited solid-state synthesis reactions.Nature materials · 2026Article
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4 authors.
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Abstract
New computational tools for solid-state synthesis recipe design are needed in order to accelerate the experimental realization of novel functional materials proposed by high-throughput materials discovery workflows. This work contributes a cellular automaton simulation framework for predicting the time-dependent evolution of intermediate and product phases during solid-state reactions as a function of precursor choice and amount, reaction atmosphere, and heating profile. The simulation captures the effects of reactant particle spatial distribution, particle melting, and reaction atmosphere. Reaction rates based on rudimentary kinetics are estimated using density functional theory data from the Materials Project and machine learning estimators for the melting point and the vibrational entropy component of the Gibbs free energy. The resulting simulation framework allows for the prediction of the likely outcome of a reaction recipe before any experiments are performed. We analyze five experimental solid-state recipes for BaTiO
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