Structural Order-Disorder Transitions and Phonon Conductivity of Partially Filled Skutterudites
- Structural Order-Disorder Transitions and Phonon Conductivity of Partially Filled Skutterudites
- 김형철; Massoud Kaviany; John C. Thomas; Anton Van der Ven; Ctirad Uher; Baoling Huang
- Thermoelectric; Skutterudites; Phonon; Phase diagram; Density functional theory; Molecular dynamics; Thermal conductivity
- Issue Date
- Physical review letters
- VOL 105, NO 26, 265901-1-265901-4
- Filled skutterudites are high-performance thermoelectric materials and we show how their phonon
conductivity is greatly influenced by the topology of the filler species. We predict (ab initio) the phase
diagram of BaxCo4Sb12 and find several stable configurations of Ba ordering over the intrinsic voids. The
phonon conductivity predicted using molecular dynamics shows a minimum in the two-phase mixture
regime, dominated by significantly reduced long-range acoustic phonon transport.
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