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

Abstract

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.

Authors:
 [1];  [2];  [2];  [3];  [4];  [3];  [2];  [1]
  1. Georgia Inst. of Technology, Atlanta, GA (United States)
  2. Univ. of Maryland, College Park, MD (United States)
  3. Brookhaven National Lab. (BNL), Upton, NY (United States)
  4. Argonne National Lab. (ANL), Argonne, IL (United States)
Publication Date:
Research Org.:
Brookhaven National Laboratory (BNL), Upton, NY (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1483244
Report Number(s):
BNL-209475-2018-JAAM
Journal ID: ISSN 0002-7863
Grant/Contract Number:  
SC0012704
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Journal of the American Chemical Society
Additional Journal Information:
Journal Name: Journal of the American Chemical Society; Journal ID: ISSN 0002-7863
Publisher:
American Chemical Society (ACS)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY

Citation Formats

Ma, Xuetian, Nolan, Adelaide M., Zhang, Shuo, Bai, Jianming, Xu, Wenqian, Wu, Lijun, Mo, Yifei, and Chen, Hailong. Guiding Synthesis of Polymorphs of Materials Using Nanometric Phase Diagrams. United States: N. p., 2018. Web. doi:10.1021/jacs.8b11029.
Ma, Xuetian, Nolan, Adelaide M., Zhang, Shuo, Bai, Jianming, Xu, Wenqian, Wu, Lijun, Mo, Yifei, & Chen, Hailong. Guiding Synthesis of Polymorphs of Materials Using Nanometric Phase Diagrams. United States. doi:10.1021/jacs.8b11029.
Ma, Xuetian, Nolan, Adelaide M., Zhang, Shuo, Bai, Jianming, Xu, Wenqian, Wu, Lijun, Mo, Yifei, and Chen, Hailong. Tue . "Guiding Synthesis of Polymorphs of Materials Using Nanometric Phase Diagrams". United States. doi:10.1021/jacs.8b11029.
@article{osti_1483244,
title = {Guiding Synthesis of Polymorphs of Materials Using Nanometric Phase Diagrams},
author = {Ma, Xuetian and Nolan, Adelaide M. and Zhang, Shuo and Bai, Jianming and Xu, Wenqian and Wu, Lijun and Mo, Yifei and Chen, Hailong},
abstractNote = {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.},
doi = {10.1021/jacs.8b11029},
journal = {Journal of the American Chemical Society},
number = ,
volume = ,
place = {United States},
year = {Tue Nov 13 00:00:00 EST 2018},
month = {Tue Nov 13 00:00:00 EST 2018}
}

Journal Article:
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