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Using extensive first-principles molecular dynamics calculations, wecharacterize the superionic phase transition and the lattice and electronicstructures of the archetypal Type-I superionic conductor alpha-AgI. We findthat superionicity is signalled by a phase transition of the silver ions alone.In the superionic phase, the first silver shell surrounding an iodine displaysa distinct dynamical structure that would escape a time-averagedcharacterization, and we capture this structure in a set of ordering rules. Theelectronic structure of the system demonstrates a unique chemical signature ofthe weakest-bound silver in the first shell, which in turn is most likely todiffuse. Upon melting, the silver diffusion decreases, pointing to an unusualentropic contribution to the stability of the superionic phase.Comment: 4 pages, 7 figure

physical review letters

Dynamical Structure, Bonding, and Thermodynamics of the Superionic Sublattice in<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>α</mml:mi><mml:mtext mathvariant="normal">−</mml:mtext><mml:mi>AgI</mml:mi></mml:math>

Dynamical Structure, Bonding, and Thermodynamics of the Superionic Sublattice inα−AgI