title: Communication: From graphite to diamond: reaction pathways of the phase transition.
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.
authors.affiliation: Department of Chemistry and Biochemistry and the Institute for Computational Engineering and Sciences, University of Texas at Austin, Austin, Texas 78712-0165, USA.
authors.forename: Penghao
authors.initials: P
authors.lastname: Xiao
authors.forename: Graeme
authors.initials: G
authors.lastname: Henkelman