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Applying strain to graphite enables phase transformations at lower compressive forces. However, the energy required to form diamond shows a minimum due to altered defect formation, slowing the transformation kinetics.

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Area of Science:

  • Materials Science
  • Computational Chemistry
  • Solid State Physics

Background:

  • Intramolecular strain in molecules accelerates reactions, a phenomenon well-understood for isolated systems.
  • Condensed matter phase transformations may be influenced by material properties and structure, altering typical mechanochemical effects.

Purpose of the Study:

  • To investigate the role of out-of-plane strain in inducing phase transformations in graphite under compression.
  • To analyze the energetic and kinetic consequences of combined strains on graphite-to-diamond phase transformation.

Main Methods:

  • Utilized steered molecular dynamics simulations.
  • Applied out-of-plane strain to graphite.
  • Compressed the system at a constant strain rate to induce phase transformation.

Main Results:

  • Out-of-plane strain facilitates phase transformations at lower compressive strain levels.
  • The total work required for diamond formation exhibits a local minimum, deviating from typical mechanochemical outcomes.
  • Altered defect formation processes under combined strain influence the transformation pathway and kinetics.

Conclusions:

  • Out-of-plane strain is a critical factor in initiating graphite phase transformations under compression.
  • The interplay between different strain types modifies defect dynamics, impacting energy landscapes and reaction rates.
  • The observed kinetics indicate a slower transformation process due to strain-mediated defect alterations.