Fig. 15: Graphite–diamond phase transition of EDIP. | npj Computational Materials

Fig. 15: Graphite–diamond phase transition of EDIP.

From: Exploring the configuration space of elemental carbon with empirical and machine learned interatomic potentials

Fig. 15

Nested sampling results at 20 GPa, using 16 atoms and the EDIP potential. Top panel: density of individual configurations sampled during NS, symbols are coloured by the average Q4 bond order parameter of the configuration. Middle panel: Gibbs free-energy difference compared to the diamond phase in three parallel runs. Configurations were associated with basins using the number density and the bond order parameter. Bottom panel: Heat capacity curves of the three parallel runs. Vertical grey lines show the melting temperature, Tm and the solid-solid transition between the diamond and graphite phases, TDG.

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