Fig. 6: Graphite–diamond phase transition of GAP-20U. | npj Computational Materials

Fig. 6: Graphite–diamond phase transition of GAP-20U.

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

Fig. 6

Nested sampling results at 20 GPa, using 16 atoms and the GAP-20U 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. Bottom panel: The corresponding heat capacity curve. Vertical grey lines show the melting temperature, Tm and the solid-solid transition between the diamond and graphite phases, TDG.

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