Understanding the nature of 'superhard graphite'

Boulfelfel, Salah Eddine, Oganov, Artem R. and Leoni, Stefano ORCID: https://orcid.org/0000-0003-4078-1000 2012. Understanding the nature of 'superhard graphite'. Scientific Reports 2 , 471. 10.1038/srep00471

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Abstract

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-C4 structure is not expected to be produced by cold compression due to less probable nucleation and higher barrier of formation.

Item Type:	Article
Date Type:	Publication
Status:	Published
Schools:	Chemistry
Subjects:	Q Science > QD Chemistry
Publisher:	Nature Publishing Group
ISSN:	2045-2322
Last Modified:	25 Oct 2022 08:02
URI:	https://orca.cardiff.ac.uk/id/eprint/51185

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