Hetero-crystals, a new type of composite alloys: a case study of the 1144-phase TM-phosphides and -arsenides.

ORAL

Abstract

The recently discovered 1144-phase [1-2] suggests a new type of composite alloys, namely hetero-crystals. The author will present its definition and demonstrate wide existence. The hetero-crystals consist of the layered skeleton and hetero-cations alternatively located on both sides of the skeleton. Tuning cation species leads to significant modifications to structures, granting an exceptional chance to manipulate the emerging phases. The 1144-phase is examined as a case study of hetero-crystals. Various 1144-arsenide and phosphides are examined by combining first principle calculation and ideal solution approximation, wherein configurational, vibrational and electronic degrees of freedom are fully considered. Remarkably, the seemingly random occurrence of the 1144 phases is governed by a rule that involves two factors: elastic distortion and charge balance. Derived from 1144-phosphides, the rule, nevertheless, is heuristic and generic, which leads to an outlook of other hetero-crystals promising to be stabilized. [1] B. Q. Song, et. al. Physical Review B 97 (9), 094105 (2018). [2] B. Q. Song, et. al. Physical Review Materials 2 (10), 104802 (2018)

*The work was performed at Ames Laboratory, operated for U.S. DOE by Iowa State University under contract DE-AC02-07CH11358.

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Presenters

  • Boqun Song

    • Physics, Iowa State University

Authors

  • Boqun Song

    • Physics, Iowa State University

  • Manh Cuong Nguyen

    • Ames Laboratory, Ames, USA
    • Physics, Iowa State University

  • Cai-Zhuang Wang

    • Ames Laboratory
    • Physics, Iowa State University

  • Paul Canfield

    • Ames Laboratory and Dept. of Physics, Iowa State University
    • Ames Laboratory, U.S. DOE, Iowa State University, Ames, Iowa 50011, USA.
    • Ames Laboratory
    • Iowa State University
    • Department of Physics, Iowa State University, Ames Laboratory, Ames, Iowa 50011, USA
    • Ames Laboratory, Iowa State University
    • Ames Laboratory/Iowa State University
    • Iowa State University and Ames Laboratory
    • Ames Laboratory and Iowa State University, Ames, IA, USA
    • Ames Laboratory and Dept. of Phys. and Astro.,, Iowa State Univ.
    • Ames Laboratory and Department of Physics & Astronomy, Iowa State University, Ames, IA 50010, USA
    • Ames Lab & Dept of Physics and Astronomy, Iowa State University
    • Department of Physics & Astronomy, Iowa State University
    • Department of physics and astronomy, Iowa State University/Ames Laboratory
    • Physics, Iowa State University/Ames Laboratory
    • Ames Laboratory & Iowa State University
    • Physics, Iowa State University

  • Kai-Ming Ho

    • Ames Laboratory
    • Iowa State University
    • Physics, Iowa State University