Instabilities during solid-solid structural phase transformations provide guidance for the high-throughput materials discovery

ORAL

Abstract

Electronic and lattice instabilities are studied during the solid-solid phase transformations in materials subjected to a general stress. The elastic instability criterion is proposed. The instability criteria are useful for the high-throughput discovery of novel materials. Our findings reveal novel, more practical synthesis routes for new or known high-pressure phases under predictable nonhydrostatic loading, where competition of instabilities can serve for phase selection.

*New methods were developed at Ames Laboratory, supported by the U.S. Department of Energy (DOE), Office of Science, Basic Energy Sciences, Materials Science and Engineering Division. Ames Laboratory is operated for the U.S. DOE by Iowa State University of Science and Technology under contract DE-AC02-07CH11358. Solid-solid phase transformations in materials exhibiting caloric effects were considered under auspices of CaloriCool(TM), which is supported by the Advanced Manufacturing Office of the Office of Energy Efficiency and Renewable Energy of the U.S. DOE. Non-linear mechanics was supported by NSF (CMMI-1536925), ARO (W911NF-17-1-0225), and Extreme Science and Engineering Discovery Environment (XSEDE) (high-performance computational resources allocation MSS170015).

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Presenters

  • Nikolai A Zarkevich

    • Ames Laboratory

Authors

  • Nikolai A Zarkevich

    • Ames Laboratory

  • Hao Chen

    • Iowa State University

  • Valery Levitas

    • Iowa State University
    • Aerospace Engineering, Iowa State University

  • Vitalij K Pecharsky

    • Ames Laboratory, Iowa State University
    • Ames Laboratory
    • Materials sciences and engineering, Ames Laboratory, US DOE, Ames IA
    • Dept. of Material Science and Engineering, Ames Laboratory, Iowa State University, Ames, IA 50011

  • Duane D Johnson

    • Ames Laboratory