Nucleation in amorphous carbon under high pressure with diamond seed

Results of Lifshitz

My simulations.

Sample 141 at 3.9 g/cc

The pictures shows final configuration of the initial sample (78% ofsp3 bonds), and the samples heated to 40000 K (83% ofsp3 bonds), and to 50000 K (88 % ofsp3 bonds). RDF and ADF of the central sp3 cluster which appears in the 50000 K sample are here. At the process of heating after 1500 steps atoms reach the stable configuration, and oscillate around their stable location. (see here the mean square displasement of atoms as a function of time). It's because of constrains from the frozen diamond layers (in pure amorphous sample at high temperatures samples are liquid). At the densitis of and 3.6 and 3.7 g/cc the sample remains in the initial configuration up to temperature of heating 50000 K

Sample 171 at 3.7 g/cc

initial sample, 45% of sp3 bonds, 55% of sp2 bonds. T=40000 K, 49% of sp3 bonds, 51% of sp2 bonds. T=100000 K, 49% of sp3 bonds, 51% of sp2 bonds.

see also