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Ultrafast transformation of graphite to diamond: An ab initio study of graphite under shock compression

Mundy, Christopher J; Curioni, Alessandro; Goldman, Nir; Will Kuo, I-F; Reed, Evan J; Fried, Laurence E; Ianuzzi, Marcella (2008). Ultrafast transformation of graphite to diamond: An ab initio study of graphite under shock compression. Journal of Chemical Physics, 128(18):184701.

Abstract

We report herein ab initio molecular dynamics simulations of graphite under shock compression in conjunction with the multiscale shock technique. Our simulations reveal that a novel short-lived layered diamond intermediate is formed within a few hundred of femtoseconds upon shock loading at a shock velocity of 12km/s (longitudinal stress>130 GPa), followed by formation of cubic diamond. The layered diamond state differs from the experimentally observed hexagonal diamond intermediate found at lower pressures and previous hydrostatic calculations in that a rapid buckling of the graphitic planes produces a mixture of hexagonal and cubic diamond (layered diamond). Direct calculation of the x-ray absorption spectra in our simulations reveals that the electronic structure of the final state closely resembles that of compressed cubic diamond.

Additional indexing

Item Type:Journal Article, refereed, original work
Communities & Collections:07 Faculty of Science > Department of Chemistry
Dewey Decimal Classification:540 Chemistry
Scopus Subject Areas:Physical Sciences > General Physics and Astronomy
Physical Sciences > Physical and Theoretical Chemistry
Language:English
Date:2008
Deposited On:05 Jul 2017 15:23
Last Modified:16 Jul 2025 01:53
Publisher:American Institute of Physics
ISSN:0021-9606
OA Status:Green
Publisher DOI:https://doi.org/10.1063/1.2913201
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