Communication: From graphite to diamond: Reaction pathways of the phase transition | Zendy

Penghao Xiao | Zendy; Graeme Henkelman | Zendy

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Communication: From graphite to diamond: Reaction pathways of the phase transition

Author(s) -

Penghao Xiao,

Graeme Henkelman

Publication year - 2012

Publication title -

the journal of chemical physics

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.071

H-Index - 357

eISSN - 1089-7690

pISSN - 0021-9606

DOI - 10.1063/1.4752249

Subject(s) - diamond , graphite , nucleation , materials science , phase transition , chemical physics , carbon fibers , hexagonal crystal system , diamond cubic , phase (matter) , condensed matter physics , nanotechnology , crystallography , thermodynamics , chemistry , composite material , physics , organic chemistry , composite number

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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