Combining text mining, in situ characterization, and ab initio calculations to rationalize BiFeO3 crystallization pathways

The combination of three highly complementary scientific domains is demonstrated to rationalize bismuth ferrite (BiFeO3 [BFO]) crys-tallization pathways: text mining to extract processing recipes from existing literature, in situ X-ray scattering to follow crystalliza-tion pathways of solution-processed thin films, and ab initio calcula-tions to develop a comprehensive understanding of thin-film forma-tion from thermodynamic principles. Multiferroic BFO is chosen an example material of interest for technological applications demonstrate and validate this combined approach. Thermodynamic modeling showed that the production of a short-lived intermediate bismutite phase (Bi2O2CO3) influences the energies of competing reactions forming BFO and Bi2Fe4O9, increasing the thermodynamic driving force toward the formation of BFO rather than Bi2Fe4O9 purity phase over a large temperature window. The synergy tween the scientific domains is exemplified through the rational guidelines developed for controlling high-quality and phase-pure material fabrication.