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Understanding the nature of “superhard graphite”

Numerous experiments showed that on cold compression graphite transforms into a new superhard and transparent allotrope. Several structures with different topologies have been proposed for this phase. While experimental data are compatible with most of these models, the only way to solve this puzzle...

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Detalles Bibliográficos
Autores principales: Boulfelfel, Salah Eddine, Oganov, Artem R., Leoni, Stefano
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group 2012
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3384968/
https://www.ncbi.nlm.nih.gov/pubmed/22745897
http://dx.doi.org/10.1038/srep00471
Descripción
Sumario:Numerous experiments showed that on cold compression graphite transforms into a new superhard and transparent allotrope. Several structures with different topologies have been proposed for this phase. While experimental data are compatible with most of these models, the only way to solve this puzzle is to find which structure is kinetically easiest to form. Using state-of-the-art molecular-dynamics transition path sampling simulations, we investigate kinetic pathways of the pressure-induced transformation of graphite to various superhard candidate structures. Unlike hitherto applied methods for elucidating nature of superhard graphite, transition path sampling realistically models nucleation events necessary for physically meaningful transformation kinetics. We demonstrate that nucleation mechanism and kinetics lead to M-carbon as the final product. W-carbon, initially competitor to M-carbon, is ruled out by phase growth. Bct-C(4) structure is not expected to be produced by cold compression due to less probable nucleation and higher barrier of formation.