Guiding Synthesis of Polymorphs of Materials Using Nanometric Phase Diagrams

Ma, Xuetian; Nolan, Adelaide M.; Zhang, Shuo; Bai, Jianming; Xu, Wenqian; Wu, Lijun; Mo, Yifei; Chen, Hailong

doi:10.1021/jacs.8b11029

Title: Guiding Synthesis of Polymorphs of Materials Using Nanometric Phase Diagrams

Journal Article · 12 November 2018 · Journal of the American Chemical Society

DOI: https://doi.org/10.1021/jacs.8b11029 · OSTI ID:1483244

Ma, Xuetian ^[1]; Nolan, Adelaide M. ^[2]; Zhang, Shuo ^[2]; Bai, Jianming ^[3]; Xu, Wenqian ^[4]; Wu, Lijun ^[3]; Mo, Yifei ^[2]; Chen, Hailong ^[1]

Georgia Inst. of Technology, Atlanta, GA (United States)
Univ. of Maryland, College Park, MD (United States)
Brookhaven National Lab. (BNL), Upton, NY (United States)
Argonne National Lab. (ANL), Argonne, IL (United States)

Conventionally, phase diagrams serve as road maps for the design and synthesis of materials. However, bulk phase diagrams are often not as predictive for the synthesis of nanometric materials, mainly due to the increased significance of surface energy. The change of surface energy can drastically alter the total energy of the nanocrystals thus yield a polymorph or meta-stable phase different than the stable phase in bulk, providing a means for controlling the synthesis of metastable phases. To achieve a theoretical and systematical understanding on the polymorphism of nanomaterials, metallic cobalt was chosen as a model system, where the two polymorphs, fcc and hcp phases, can be tuned with 100% selectivity in a solvothermal reaction. Advanced in situ synchrotron X-ray diffraction (XRD) technique and density functionals theory (DFT) were complementary employed to reveal the size and surface dependent polymorphism at nanometer scale. Furthermore, the nanometric phase diagram provides a general predictive approach to guide the synthesis of metastable materials.

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Research Organization:: Argonne National Lab. (ANL), Argonne, IL (United States); Brookhaven National Laboratory (BNL), Upton, NY (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: AC02-06CH11357; SC0012704

OSTI ID:: 1483244

Report Number(s):: BNL-209475-2018-JAAM

Journal Information:: Journal of the American Chemical Society, Journal Name: Journal of the American Chemical Society Journal Issue: 49 Vol. 140; ISSN 0002-7863

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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