DOI: 10.1063/1.2913201. Ultrafast transformation of graphite to diamond: An <i>ab initio</i> study of graphite under shock compression

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

10.1063/1.2913201

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

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&gt;130GPa), 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.

Bibliography

Mundy, C. J., Curioni, A., Goldman, N., Will Kuo, I.-F., Reed, E. J., Fried, L. E., & Ianuzzi, M. (2008). Ultrafast transformation of graphite to diamond: An ab initio study of graphite under shock compression. The Journal of Chemical Physics, 128(18).

Authors 7

Christopher J. Mundy (first)
Alessandro Curioni (additional)
Nir Goldman (additional)
I.-F. Will Kuo (additional)
Evan J. Reed (additional)
Laurence E. Fried (additional)
Marcella Ianuzzi (additional)

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Dates

Type	When
Created	17 years, 3 months ago (May 8, 2008, 6:44 p.m.)
Deposited	2 years ago (July 30, 2023, 7:37 p.m.)
Indexed	3 weeks, 1 day ago (July 30, 2025, 6:51 a.m.)
Issued	17 years, 3 months ago (May 8, 2008)
Published	17 years, 3 months ago (May 8, 2008)
Published Online	17 years, 3 months ago (May 8, 2008)
Published Print	17 years, 3 months ago (May 14, 2008)

Funders 0

None

BibTeX

@article{Mundy_2008, title={Ultrafast transformation of graphite to diamond: An ab initio study of graphite under shock compression}, volume={128}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.2913201}, DOI={10.1063/1.2913201}, number={18}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Mundy, Christopher J. and Curioni, Alessandro and Goldman, Nir and Will Kuo, I.-F. and Reed, Evan J. and Fried, Laurence E. and Ianuzzi, Marcella}, year={2008}, month=may }

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