Decoding kinetic selectivity in diffusion-limited solid state synthesis reactions through machine-learning accelerated molecular dynamics

Vir Karan, Max C. Gallant, Kristin Persson

Keywords: predictive synthesis, machine learning interatomic potentials, diffusion kinetics, atomic cluster expansion, cellular automaton

TL;DR: We propose a method to compute the effect of reaction kinetics in solid-state synthesis reactions using diffusive transport coefficients enabled by a machine learning interatomic potential, which explains experimentally observed reaction outcomes.

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Submission Number: 90