In situ studies of a platform for metastable inorganic crystal growth and materials discovery

Journal Article · Mon Jul 14 00:00:00 EDT 2014 · Proceedings of the National Academy of Sciences of the United States of America

DOI:https://doi.org/10.1073/pnas.1406211111· OSTI ID:1357042

Shoemaker, D. P.; Hu, Y. -J.; Chung, D. Y.; Halder, G. J.; Chupas, P. J.; Soderholm, L.; Mitchell, J. F.; Kanatzidis, M. G.

Rapid shifts in the energy, technological, and environmental demands of materials science call for focused and efficient expansion of the library of functional inorganic compounds. To achieve the requisite efficiency, we need a materials discovery and optimization paradigm that can rapidly reveal all possible compounds for a given reaction and composition space. Here we provide such a paradigm via in situ X-ray diffraction measurements spanning solid, liquid flux, and recrystallization processes. We identify four new ternary sulfides from reactive salt fluxes in a matter of hours, simultaneously revealing routes for ex situ synthesis and crystal growth. Changing the flux chemistry, here accomplished by increasing sulfur content, permits comparison of the allowable crystalline building blocks in each reaction space. The speed and structural information inherent to this method of in situ synthesis provide an experimental complement to computational efforts to predict new compounds and uncover routes to targeted materials by design.

• Research Organization: Argonne National Lab. (ANL), Argonne, IL (United States)
• Sponsoring Organization: USDOE Office of Science - Office of Basic Energy Sciences - Materials Sciences and Engineering Division
• DOE Contract Number: AC02-06CH11357
• OSTI ID: 1357042
• Journal Information: Proceedings of the National Academy of Sciences of the United States of America, Vol. 111, Issue 30; ISSN 0027-8424
• Publisher: National Academy of Sciences, Washington, DC (United States)
• Country of Publication: United States
• Language: English