Structural Order-Disorder Transitions and Phonon Conductivity of Partially Filled Skutterudites

Title
Structural Order-Disorder Transitions and Phonon Conductivity of Partially Filled Skutterudites
Authors
김형철Massoud KavianyJohn C. ThomasAnton Van der VenCtirad UherBaoling Huang
Keywords
Thermoelectric; Skutterudites; Phonon; Phase diagram; Density functional theory; Molecular dynamics; Thermal conductivity
Issue Date
2010-12
Publisher
Physical review letters
Citation
VOL 105, NO 26, 265901-1-265901-4
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 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.
URI
http://pubs.kist.re.kr/handle/201004/39228
ISSN
0031-9007
Appears in Collections:
KIST Publication > Article
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