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Area of Science:

  • Materials Science
  • Solid State Chemistry
  • Computational Materials Science

Background:

  • Transition metal compounds like nitrides, carbides, and borides are known for their hardness.
  • Preliminary studies suggested chromium-based materials exhibit exceptional hardness among transition metals.

Purpose of the Study:

  • To comprehensively investigate the binary chromium-boron, chromium-carbon, and chromium-nitrogen systems.
  • To identify the hardest and most stable chromium compounds using computational methods.

Main Methods:

  • Global optimization techniques were employed to predict material structures.
  • Enthalpy of formation and hardness calculations were performed.
  • Pareto optimization was used to identify optimal material candidates.

Main Results:

  • The study predicted numerous known stable chromium compounds and discovered a novel stable phase, Pmn21-Cr2C.
  • The structure of Cr2N was resolved as anti-CaCl2 type (Pnnm).
  • CrB4 was identified as a superhard material with a Vickers hardness of 48 GPa, and chromium borides generally showed high hardness and stability.

Conclusions:

  • Chromium borides exhibit the highest hardness and stability among the studied chromium compounds.
  • Under pressure, new phases of Cr2N, CrN, and a high-energy-density material CrN4 are predicted.
  • CrN4, a nitrogen-rich chromium nitride, features polymeric nitrogen chains and stabilizes at significantly lower pressures due to the presence of chromium.