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Updated: May 18, 2026

Characterization of Ultra-fine Grained and Nanocrystalline Materials Using Transmission Kikuchi Diffraction
Published on: April 1, 2017
Communication: From graphite to diamond: reaction pathways of the phase transition
Penghao Xiao1, Graeme Henkelman
1Department of Chemistry and Biochemistry and the Institute for Computational Engineering and Sciences, University of Texas at Austin, Austin, Texas 78712-0165, USA.
Abstract:
Phase transitions between carbon allotropes are calculated using the generalized solid-state nudged elastic band method. We find a new reaction mechanism between graphite and diamond with nucleation characteristics that has a lower activation energy than the concerted mechanism. The calculated barrier from graphite to hexagonal diamond is lower than to cubic diamond, resolving a conflict between theory and experiment. Transitions are calculated to three structures of cold compressed graphite: bct C4, M, and Z-carbon, which are accessible at the experimentally relevant pressures near 17 GPa.
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