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

dc.contributorAalto-yliopistofi
dc.contributorAalto Universityen
dc.contributor.authorHärkönen, Ville J.
dc.contributor.authorKarttunen, Antti
dc.contributor.departmentDepartment of Chemistryen
dc.contributor.organizationUniversity of Jyväskylä
dc.date.accessioned2016-09-16T10:02:59Z
dc.date.issued2016-01-28
dc.description.abstractThe 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.description.versionPeer revieweden
dc.format.extent11
dc.format.mimetypeapplication/pdf
dc.identifier.citationHärkönen, 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. https://doi.org/10.1103/PhysRevB.93.024307en
dc.identifier.doi10.1103/PhysRevB.93.024307
dc.identifier.issn2469-9950
dc.identifier.issn2469-9969
dc.identifier.otherPURE UUID: 8e1000e9-3be8-4cb0-ad2b-66365e3f4dc4
dc.identifier.otherPURE ITEMURL: https://research.aalto.fi/en/publications/8e1000e9-3be8-4cb0-ad2b-66365e3f4dc4
dc.identifier.otherPURE LINK: http://arxiv.org/abs/1510.01938
dc.identifier.otherPURE 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.urihttps://aaltodoc.aalto.fi/handle/123456789/22041
dc.identifier.urnURN:NBN:fi:aalto-201609163923
dc.language.isoenen
dc.publisherAmerican Physical Society
dc.relation.ispartofseriesPhysical Review Ben
dc.relation.ispartofseriesVolume 93, issue 2en
dc.rightsopenAccessen
dc.subject.keywordGENERALIZED GRADIENT APPROXIMATION
dc.subject.keywordPHONON DISPERSIONS
dc.subject.keywordLOW TEMPERATURES
dc.subject.keywordCRYSTAL
dc.subject.keywordSEMICONDUCTORS
dc.subject.keywordEQUATION
dc.subject.keywordSOLIDS
dc.subject.keywordMODEL
dc.subject.keywordSI
dc.titleAb initio studies on the lattice thermal conductivity of silicon clathrate frameworks II and VIIIen
dc.typeA1 Alkuperäisartikkeli tieteellisessä aikakauslehdessäfi
dc.type.versionpublishedVersion

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