Understanding Crystallization Pathways Leading to Manganese Oxide Polymorph Formation

Speaker:  Bor-Rong Chen, SLAC

Program Description:
Computationally driven design of materials has provided guidelines for designing many novel materials with desired functionalities. However, the current approaches are not able to predict what reaction pathways that will pass through the desired intermediate or metastable phases. To address this challenge, we combine theory, computation, and experiments to establish a framework that predicts which metastable/intermediate phases appear, the order of their appearance, and their relative lifetimes along reaction pathways. To experimentally verify this model, we utilize in-situ X-ray wide-angle scattering to track the evolution of phases during the hydrothermal synthesis of manganese oxide at varying potassium ion concentrations. Furthermore, we demonstrated that the manganese oxide intermediate phases can be isolated from reaction pathways by quenching the reaction and stabilize the phases at room temperature.