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Cobalt-Nitrogen Compounds at High Pressure.

Shuang Liu1, Ran Liu1, Haiyan Li1

  • 1State Key Laboratory of Superhard Materials, College of Physics, Jilin University, Changchun 130012, P.R. China.

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|August 30, 2021
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This study reveals novel high-pressure cobalt-nitrogen (Co-N) compounds, including metastable polynitrides with high energy density. These materials exhibit unique layered and band-shaped nitrogen structures, potentially stable at ambient conditions.

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Area of Science:

  • Materials Science
  • Solid State Chemistry
  • Computational Materials Science

Background:

  • High-pressure research explores novel material phases.
  • Cobalt-nitrogen (Co-N) compounds are of interest for their potential energetic properties.

Purpose of the Study:

  • To investigate the high-pressure phase diagram of Co-N compounds.
  • To discover novel stable and metastable Co-N phases with unique structures and properties.
  • To characterize the energetic, structural, and electronic properties of predicted Co-N phases.

Main Methods:

  • High-pressure phase diagram calculations.
  • First-principles calculations for structural, energetic, and electronic analyses.
  • Vibrational analysis for stability assessment.

Main Results:

  • Five stable (Pnnm-Co2N, Pmn21-Co2N, Pmna-CoN, Pnnm-CoN2, P1̅-CoN4) and two metastable (P3̅1c-CoN8, P1̅-CoN10) Co-N phases were predicted.
  • Novel layered (P3̅1c-CoN8) and band-shaped (P1̅-CoN10) nitrogen structures were discovered.
  • Metastable P3̅1c-CoN8 and P1̅-CoN10 exhibit high energy densities (6.14 kJ/g and 5.18 kJ/g) and can be quenched to ambient conditions.
  • All predicted phases are metallic, with weak Co-N ionic and strong N-N covalent bonds.

Conclusions:

  • The study expands the known Co-N phase diagram under high pressure.
  • Novel energetic polynitride materials with unique nitrogen architectures were identified.
  • The findings provide theoretical guidance for experimental synthesis and applications of high-energy-density Co-N materials.