Table 3 Structural data for the GC under 56 GPa and 79 GPa from MD simulations at 0 K, 300 K, 700 K, 1300 K, including the ratio of the C2 dimer, twofold coordinated atoms (sp), twofold coordinated atoms (sp2) and threefold coordinated atoms (sp3)
From: The R3-carbon allotrope: a pathway towards glassy carbon under high pressure
Pressure (GPa) | T (K) | C2 dimer (%) | sp (%) | sp2 (%) | sp3 (%) |
|---|---|---|---|---|---|
56 | 0 | 13 | 0 | 12 | 75 |
300 | 8 | 0 | 9 | 83 | |
700 | 4 | 0 | 6 | 90 | |
1300 | 4 | 0 | 5 | 91 | |
79 | 0 | 11 | 0 | 0 | 89 |
300 | 3 | 0 | 2 | 95 | |
700 | 0 | 0 | 3 | 97 | |
1300 | 1 | 0 | 3 | 96 |
