Fig. 5: Rotational dynamics of [PS4]3− polyanion. | npj Computational Materials

Fig. 5: Rotational dynamics of [PS4]3− polyanion.

From: Machine learning molecular dynamics simulation identifying weakly negative effect of polyanion rotation on Li-ion migration

Fig. 5

The Helmholtz free energy surface of P-S bonds as a function of θ and φ angle for a, b 5#, c, d 6#, e, f 7#, and g, h 8# [PS4]3− tetrahedron, respectively, from the whole 1μs MLMD simulations for Li7P3S11 at 300 K. The free energy F was computed as \(F(\theta ,\varphi )=-{k}_{B}{\rm{T}}{\rm{ln}}[\rho (\theta ,\varphi )]\), where kB is the Boltzmann constant, T is temperature, and ρ(θ, φ) is 2D projected probability distribution of four S ligands (as shown in Fig. S18 in Supporting Information).

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