Fig. 3: MLMD simulation of FAPbI3 α-to-δ phase propagation. | Nature Communications

Fig. 3: MLMD simulation of FAPbI3 α-to-δ phase propagation.

From: Toward stabilization of formamidinium lead iodide perovskites by defect control and composition engineering

Fig. 3

Snapshots captured at 0 and 1.8 ns from the Machine Learning Molecular Dynamics (MLMD) simulation of α-to-δ phase propagation in the a pristine and b \({{{{\rm{V}}}}}_{{{{\rm{I}}}}}^{+}\)-defective planar interface models between α-FAPbI3 (111) and δ-FAPbI3 (100) at 300 K. c Mean square displacement (MSD) of the Pb–I inorganic skeleton of the interfacial plane (the region surrounded by the red dashed line in Supplementary Fig. 4b) and d the radial distribution function, \(g(r,{Pb}-{Pb})\), for Pb-Pb during the 2-ns MLMD simulations in the pristine and \({{{{\rm{V}}}}}_{{{{\rm{I}}}}}^{+}\)-defective systems at 300 K.

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