Selective formation of metastable polymorphs in solid-state synthesis.

ABSTRACT: Metastable polymorphs often result from the interplay between thermodynamics and kinetics. Despite advances in predictive synthesis for solution-based techniques, there remains a lack of methods to design solid-state reactions targeting metastable materials. Here, we introduce a theoretical framework to predict and control polymorph selectivity in solid-state reactions. This framework presents reaction energy as a rarely used handle for polymorph selection, which influences the role of surface energy in promoting the nucleation of metastable phases. Through in situ characterization and density functional theory calculations on two distinct synthesis pathways targeting LiTiOPO₄, we demonstrate how precursor selection and its effect on reaction energy can effectively be used to co

SUBMITTER: Zeng Y 

PROVIDER: S-EPMC10793945 | biostudies-literature | 2024 Jan

REPOSITORIES: biostudies-literature