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Synthesis and Microdiffraction at Extreme Pressures and Temperatures
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Structural transformations in carbon under extreme pressure: beyond diamond.

Jian Sun1, Dennis D Klug, Roman Martonák

  • 1Steacie Institute for Molecular Sciences, National Research Council of Canada, Ottawa K1A 0R6, Canada. jasonsun98@hotmail.com

The Journal of Chemical Physics
|May 27, 2009
PubMed
Summary

This study reveals new carbon structures under terapascal pressures. Extreme conditions create complex, high-density carbon phases beyond diamond, highlighting kinetic effects in material transformations.

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Area of Science:

  • Materials Science
  • Condensed Matter Physics
  • Computational Chemistry

Background:

  • Carbon exhibits diverse allotropes under varying pressure and temperature conditions.
  • Understanding carbon's high-pressure phases is crucial for materials science and planetary physics.

Purpose of the Study:

  • To investigate high-pressure structural transformations of carbon at terapascal (TPa) pressures.
  • To identify novel carbon phases and understand their formation mechanisms.

Main Methods:

  • Utilized metadynamics and ab initio computational methods.
  • Simulated carbon's behavior under extreme pressures (up to 2.5 TPa) and temperatures (up to 5000 K).

Main Results:

  • Diamond transforms to a stable cubic phase (P4(1)32) at 2.5 TPa.
  • New metastable structures, MP8 and OP8, were discovered at 1 TPa upon decompression, exhibiting higher density than diamond.
  • The simple cubic phase SC1 (Pm-3m) and the BC8 (Ia-3) structure were also identified under specific conditions.

Conclusions:

  • Carbon's phase diagram at terapascal pressures is more complex than previously assumed.
  • Kinetic effects play a significant role in determining the resulting carbon structures.
  • The discovery of new high-density metastable phases has implications for understanding materials under extreme conditions.