Alkali metal dynamics in the β-pyrochlores A0s206 (A = K, Rb, Cs) and their prospects as thermoelectric materials

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dc.contributor.authorShoko, Een_AU
dc.contributor.authorPeterson, VKen_AU
dc.contributor.authorKearley, GJen_AU
dc.date.accessioned2021-10-08T04:20:30Zen_AU
dc.date.available2021-10-08T04:20:30Zen_AU
dc.date.issued2012-11-07en_AU
dc.date.statistics2021-09-22en_AU
dc.descriptionNot available online. Conference Handbook is held by ANSTO Library at DDC 539.758/9.en_AU
dc.description.abstractThe β-pyrochlores A0s206 (A = K, Rb, Cs)are extensively studied because of their superconducting properties that are believed to be linked to the rattling modes of the alkali metals. The rattling of small atoms encaged in large cavities has been mown to be important for the thermoelectric performance of both clathrates and skutterudites, and fuels our interest in the osmates. The vibrational dynamics of the K atom in KOs206, differs significantly from those of Rb and Cs in their respective pyrochlores and a complex low-energy signature was recently observed using inelastic neutron scattering (INS). To gain insight into the dynamics of the alkai metais in this system, we studied these materials using ab initio molecular dynamics (MD) simulations validated against experimental INS spectra. Combining the results of MD simulations with phonon dispersion curves, calculated from ab initio lattice dynamics (LD) enabled the prediction of thermoelectric properties for these materials using the Boltzmann transport equation. This talk will discuss the alkali metal dynamics in terms of their relevance in the potential development of this class of materials for thermoelectric applications.en_AU
dc.identifier.citationShoko, E., Peterson, V. K. & Kearley, G. J. (2012). Alkali metal dynamics in the β-pyrochlores A0s206 (A = K, Rb, Cs) and their prospects as thermoelectric material. Paper presented at the 10th AINSE-ANBUG Neutron Scattering Symposium (AANSS), Sydney, 7- 9 November 2012, (pp. 26).en_AU
dc.identifier.conferenceenddate9 November 2012en_AU
dc.identifier.conferencename10th AINSE-ANBUG Neutron Scattering Symposium (AANSS)en_AU
dc.identifier.conferenceplaceSydney, Australiaen_AU
dc.identifier.conferencestartdate7 November 2012en_AU
dc.identifier.pagination26en_AU
dc.identifier.urihttps://apo.ansto.gov.au/dspace/handle/10238/11899en_AU
dc.language.isoenen_AU
dc.publisherAustralian Institute of Nuclear Science and Engineering (AINSE)en_AU
dc.subjectAlkali metalsen_AU
dc.subjectThermoelectric materialsen_AU
dc.subjectBoltzmann equationen_AU
dc.subjectDynamicsen_AU
dc.subjectNeutron diffractionen_AU
dc.subjectScatteringen_AU
dc.subjectPyrochloreen_AU
dc.titleAlkali metal dynamics in the β-pyrochlores A0s206 (A = K, Rb, Cs) and their prospects as thermoelectric materialsen_AU
dc.typeConference Presentationen_AU
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