Cooperative excitations within the superionic phase of PbF2

Chris Mohn
Links between dynamical Frenkel defects and collective diffusion of fluorides in beta-PbF2 are explored using Born-Oppenheimer molecular dynamics. The calculated self diffusion coefficient and ionic conductivity are 3.2 x 10-5 cm2s-1 and 2.4 Omega-1 cm-1 at 1000 K in excellent agreement with results from pulsed field gradient and conductivity measurements: DPFG = 4 x 10-5 cm2 s-1 and sigmad.c. sim 3 Omega-1cm-1. The calculated ratio of tracer diffusion to conductivity diffusion is slightly less than...
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