Document Detail

Nucleation mechanism for the direct graphite-to-diamond phase transition.
MedLine Citation:
PMID:  21785417     Owner:  NLM     Status:  Publisher    
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 potential, we carried out a large-scale study of the graphite-to-diamond transition assuming that it occurs through nucleation. The nucleation mechanism accounts for the observed phenomenology and reveals its microscopic origins. We demonstrate that the large lattice distortions that accompany the formation of diamond nuclei inhibit the phase transition at low pressure, and direct it towards the hexagonal diamond phase at higher pressure. The proposed nucleation mechanism should improve our understanding of structural transformations in a wide range of carbon-based materials.
Rustam Z Khaliullin; Hagai Eshet; Thomas D Kühne; Jörg Behler; Michele Parrinello
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Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2011-7-24
Journal Detail:
Title:  Nature materials     Volume:  -     ISSN:  1476-1122     ISO Abbreviation:  -     Publication Date:  2011 Jul 
Date Detail:
Created Date:  2011-7-25     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  101155473     Medline TA:  Nat Mater     Country:  -    
Other Details:
Languages:  ENG     Pagination:  -     Citation Subset:  -    
Department of Chemistry and Applied Biosciences, ETH Zürich, USI Campus, via G. Buffi 13, 6900 Lugano, Switzerland.
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