Ab initio studies on the lattice thermal conductivity of silicon clathrate frameworks II and VIII

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dc.contributor Aalto-yliopisto fi
dc.contributor Aalto University en
dc.contributor.author Härkönen, Ville J.
dc.contributor.author Karttunen, Antti
dc.date.accessioned 2016-09-16T10:02:59Z
dc.date.issued 2016-01-28
dc.identifier.citation Härkönen , V J & Karttunen , A 2016 , ' Ab initio studies on the lattice thermal conductivity of silicon clathrate frameworks II and VIII ' PHYSICAL REVIEW B , vol 93 , no. 2 , 024307 . DOI: 10.1103/PhysRevB.93.024307 en
dc.identifier.issn 2469-9950
dc.identifier.issn 1550-235X
dc.identifier.other PURE UUID: 8e1000e9-3be8-4cb0-ad2b-66365e3f4dc4
dc.identifier.other PURE ITEMURL: https://research.aalto.fi/en/publications/ab-initio-studies-on-the-lattice-thermal-conductivity-of-silicon-clathrate-frameworks-ii-and-viii(8e1000e9-3be8-4cb0-ad2b-66365e3f4dc4).html
dc.identifier.other PURE LINK: http://arxiv.org/abs/1510.01938
dc.identifier.other PURE FILEURL: https://research.aalto.fi/files/6678988/084._Ab_initio_studies_on_the_lattice_thermal_conductivity_of_silicon_clathrate_frameworks_II_and_VIII.pdf
dc.identifier.uri https://aaltodoc.aalto.fi/handle/123456789/22041
dc.description.abstract The lattice thermal conductivities of silicon clathrate frameworks II and VIII are investigated by using ab initio lattice dynamics and an iterative solution of the linearized Boltzmann transport equation (BTE) for phonons. Within the temperature range 100-350 K, the clathrate structures II and VIII were found to have lower lattice thermal conductivity values than the silicon diamond structure (d-Si) by factors of 1/2 and 1/3, respectively. The main reason for the lower lattice thermal conductivity of the clathrate structure II in comparison to d-Si was found to be the harmonic phonon spectra, while in the case of the clathrate structure VIII, the difference is mainly due to the harmonic phonon spectra and partly due to the shorter relaxation times of phonons. In the studied clathrate frameworks, the anharmonic effects have larger impact on the lattice thermal conductivity than the size of the unit cell. For the structure II, the predicted lattice thermal conductivity differs approximately by a factor of 20 from the previous experimental results obtained for a polycrystalline sample at room temperature. en
dc.format.extent 11
dc.format.mimetype application/pdf
dc.language.iso en en
dc.relation.ispartofseries PHYSICAL REVIEW B en
dc.relation.ispartofseries Volume 93, issue 2 en
dc.rights openAccess en
dc.subject.other 116 Chemical sciences en
dc.subject.other 114 Physical sciences en
dc.title Ab initio studies on the lattice thermal conductivity of silicon clathrate frameworks II and VIII en
dc.type A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä fi
dc.description.version Peer reviewed en
dc.contributor.department University of Jyväskylä
dc.contributor.department Department of Chemistry
dc.subject.keyword GENERALIZED GRADIENT APPROXIMATION
dc.subject.keyword PHONON DISPERSIONS
dc.subject.keyword LOW TEMPERATURES
dc.subject.keyword CRYSTAL
dc.subject.keyword SEMICONDUCTORS
dc.subject.keyword EQUATION
dc.subject.keyword SOLIDS
dc.subject.keyword MODEL
dc.subject.keyword SI
dc.subject.keyword 116 Chemical sciences
dc.subject.keyword 114 Physical sciences
dc.identifier.urn URN:NBN:fi:aalto-201609163923
dc.identifier.doi 10.1103/PhysRevB.93.024307
dc.type.version publishedVersion


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