Rationalizing Material Crystallization

Scientific Achievement

Existence of a short-lived intermediate phase, Bi₂O₂CO₃ (identified by in situ diffraction, left), lowers the system’s free energy and makes BiFeO₃ formation thermodynamically more favorable (revealed by density functional theory calculations, right). Appearance of this intermediate phase can be controlled by varying the solvent and chelating agent.

A combination of text mining, in situ characterization and ab initio calculations demonstrated how rational experiment design – instead of trial and error experimentation – can reveal how a desired phase can be stabilized via a reduction in the systems free energy induced by transient phase formation.

Significance and Impact

The work uses historic knowledge to efficiently design new experiments. Paired with in situ characterization and ab initio calculations novel insights into crystallization pathways are provided.

Research Details

Text mining informed the BiFeO3 thin film fabrication via sol-gel synthesis approach.
Sample preparation and measurements done at the Foundry.
Appearance of Bi₂O₂CO₃ lowers the system’s free energy and makes BiFeO₃ formation more favorable.

M. Abdelsamie, K. Hong, K. Cruse, C. J. Bartel, V. Baibakova, A. Trewartha, A. Jain, G. Ceder, C.M. Sutter-Fella, Matter (2023),
DOI: 10.1016/j.matt.2023.10.002.

Scientific Achievement

Significance and Impact

Research Details

M. Abdelsamie, K. Hong, K. Cruse, C. J. Bartel, V. Baibakova, A. Trewartha, A. Jain, G. Ceder, C.M. Sutter-Fella, Matter (2023),DOI: 10.1016/j.matt.2023.10.002.

Footer

M. Abdelsamie, K. Hong, K. Cruse, C. J. Bartel, V. Baibakova, A. Trewartha, A. Jain, G. Ceder, C.M. Sutter-Fella, Matter (2023),
DOI: 10.1016/j.matt.2023.10.002.