title: Structural order-disorder transitions and phonon conductivity of partially filled skutterudites.
abstract: 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 Ba(x)Co4Sb12 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.
authors.affiliation: Department of Mechanical Engineering, The University of Michigan, Ann Arbor, Michigan 48109, USA.
authors.forename: Hyoungchul
authors.initials: H
authors.lastname: Kim
authors.forename: Massoud
authors.initials: M
authors.lastname: Kaviany
authors.forename: John C
authors.initials: JC
authors.lastname: Thomas
authors.forename: Anton
authors.initials: A
authors.lastname: Van der Ven
authors.forename: Ctirad
authors.initials: C
authors.lastname: Uher
authors.forename: Baoling
authors.initials: B
authors.lastname: Huang