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High-Sensitivity Nuclear Magnetic Resonance at Giga-Pascal Pressures: A New Tool for Probing Electronic and Chemical Properties of Condensed Matter under Extreme Conditions
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Nitrogen-rich Ce-N compounds under high pressure.

Yuan-Yuan Wang1, Shuang Liu1, Shuang-Chen Lu2

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

Physical Chemistry Chemical Physics : PCCP
|March 11, 2024
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Summary
This summary is machine-generated.

Four novel high-pressure cerium nitride compounds were computationally discovered. These nitrogen-rich materials exhibit high energy densities and unique structural properties, paving the way for new energetic material development.

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Area of Science:

  • Materials Science
  • Computational Chemistry
  • Solid State Physics

Background:

  • High-pressure synthesis is crucial for discovering novel materials with unique properties.
  • Nitrogen-rich compounds are of interest due to their potential as energetic materials.
  • Cerium nitrides have been less explored under high-pressure conditions.

Purpose of the Study:

  • To computationally propose new high-pressure, nitrogen-rich cerium nitride (Ce-N) compounds.
  • To investigate the structural, electronic, and bonding characteristics of these novel phases.
  • To assess their potential as high-energy density materials.

Main Methods:

  • First-principles calculations were employed to predict stable high-pressure phases.
  • Electronic structure and bonding properties were analyzed to understand material stability.
  • Energy density calculations were performed to evaluate their potential as energetic materials.

Main Results:

  • Four new high-pressure cerium nitride phases (Pmn21-CeN7, Amm2-CeN9, P1̄-CeN10, and P1̄-II-CeN10) were proposed.
  • Novel polymeric nitrogen structures, including layered and chain-like units, were identified.
  • High energy densities (3.24-3.86 kJ g⁻¹) were predicted, indicating potential as energetic materials.
  • P1̄-CeN10 exhibits ultra-incompressibility along the [1 0 0] direction.

Conclusions:

  • The proposed cerium nitrides are promising candidates for high-energy density materials.
  • The interplay of ionic Ce-N and covalent N-N bonds stabilizes the nitrogen framework.
  • Calculated infrared and Raman spectra provide a basis for experimental verification and synthesis.