Fig. 3: Large-scale simulation of phase transition and analysis. | npj Computational Materials

Fig. 3: Large-scale simulation of phase transition and analysis.

From: Uncertainty-aware molecular dynamics from Bayesian active learning for phase transformations and thermal transport in SiC

Fig. 3

a Large-scale MD with 1000 atoms for the 3C-RS phase transition after the training of FLARE BFF is finished. The transition is observed at 300 GPa at room temperature in MD. b The radial distribution function of the final structure after transition in the MD, compared with the perfect RS crystal lattice, indicating the final configuration is in the RS phase. c The fraction of simple cubic (RS) and cubic diamond (3C, zinc-blende) atomic environments from the phase boundary evolution at different pressures.

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