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American Physical Society, Physical Review Letters, 16(94)

DOI: 10.1103/physrevlett.94.165503

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Understanding of the Phase Transformation from Fullerite to Amorphous Carbon at the Microscopic Level

Journal article published in 2005 by M. Moseler, H. Riedel, P. Gumbsch, J. Stäring, B. Mehlig ORCID
This paper is available in a repository.
This paper is available in a repository.

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Abstract

We study the shock-induced phase transformation from fullerite to a dense amorphous carbon phase by tight-binding molecular dynamics. For increasing hydrostatic pressures P, the C60 cages are found to polymerize at P<10 GPa, to break at P approximately 40 GPa, and to slowly collapse further at P>40 GPa. By contrast, in the presence of additional shear stresses, the cages are destroyed at much lower pressures (P<30 GPa). We explain this fact in terms of a continuum model, the snap-through instability of a spherical shell. Surprisingly, the relaxed high-density structures display no intermediate-range order.