Nucleation mechanism for the direct graphite-to-diamond phase transition.

  title={Nucleation mechanism for the direct graphite-to-diamond phase transition.},
  author={Rustam Z Khaliullin and Hagai Eshet and Thomas D. K{\"u}hne and J{\"o}rg Behler and Michele Parrinello},
  journal={Nature materials},
  volume={10 9},
Graphite and diamond have comparable free energies, yet forming diamond from graphite in the absence of a catalyst requires pressures that are significantly higher than those at equilibrium coexistence. At lower temperatures, the formation of the metastable hexagonal polymorph of diamond is favoured instead of the more stable cubic diamond. These phenomena cannot be explained by the concerted mechanism suggested in previous theoretical studies. Using an ab initio quality neural-network… CONTINUE READING
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