https://www.selleckchem.com/pr....oducts/zinc05007751.
We present a systematic first-principles modelling study of the structural dynamics and thermal transport in the CoSb3 skutterudites with a series of noble-gas filler atoms. Filling with chemically-inert atoms provides an idealised model for isolating the effects of the fillers from the impact of redox changes to the host electronic structure. A range of analysis techniques are proposed to estimate the filler rattling frequencies, to quantify the separate impacts of the filler on the phonon group velocities and lifetimes, and to sh
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