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Related Experiment Videos

Pressure-induced structural transformations and polymerization in ThC2.

Yongliang Guo1,2, Cun Yu1, Jun Lin1

  • 1Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai 201800, China.

Scientific Reports
|April 7, 2017
PubMed
Summary

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Researchers explored thorium dicarbide (ThC2) under high pressure, discovering new stable structures. This work advances understanding of advanced nuclear fuel materials for future reactors.

Area of Science:

  • Materials Science
  • Solid State Physics
  • Nuclear Engineering

Background:

  • Thorium-carbon systems are promising for Generation IV nuclear reactors, demanding high-burnup and safe fuels.
  • Current understanding of thorium carbides under extreme conditions is limited and partly contradictory.
  • Further research is needed to characterize thorium carbide behavior under pressure.

Purpose of the Study:

  • To systematically predict stable structures of thorium dicarbide (ThC2) across a wide pressure range (0-300 GPa).
  • To investigate the polymerization behavior of carbon atoms and C-C bonding under pressure.
  • To provide fundamental material insights for the application of ThC2 in advanced nuclear systems.

Main Methods:

  • Combined ab initio total energy calculations with unbiased structure searching.

Related Experiment Videos

  • Performed in situ synchrotron X-ray diffraction (XRD) measurements.
  • Analyzed structural transitions and critical pressures.

    • Main Results:

    • Predicted a sequence of stable ThC2 phases: C2/c, C2/m, Cmmm, Immm, and P6/mmm.
    • Experimentally confirmed the C2/m phase for the first time, showing excellent agreement with theoretical predictions.
    • Revealed pressure-induced carbon polymerization and characteristic C-C bonding.

    Conclusions:

    • Established a comprehensive phase diagram for ThC2 under high pressure.
    • Validated theoretical predictions with experimental observation, enhancing confidence in computational methods.
    • Provided crucial data for the development and application of thorium-based nuclear fuels.