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dc.contributor.authorHärkönen, Ville
dc.contributor.authorKarttunen, Antti J.
dc.date.accessioned2016-09-19T06:06:29Z
dc.date.available2016-09-19T06:06:29Z
dc.date.issued2016
dc.identifier.citationHärkönen, V., & Karttunen, A. J. (2016). Ab initio computational study on the lattice thermal conductivity of Zintl clathrates [Si19P4]Cl4 and Na4[Al4Si19]. <i>Physical Review B</i>, <i>94</i>(5), Article 054310. <a href="https://doi.org/10.1103/PhysRevB.94.054310" target="_blank">https://doi.org/10.1103/PhysRevB.94.054310</a>
dc.identifier.otherCONVID_26214642
dc.identifier.otherTUTKAID_71174
dc.identifier.urihttps://jyx.jyu.fi/handle/123456789/51397
dc.description.abstractThe lattice thermal conductivity of silicon clathrate framework Si23 and two Zintl clathrates, [Si19P4]Cl4 and Na4[Al4Si19], is investigated by using an iterative solution of the linearized Boltzmann transport equation in conjunction with ab initio lattice dynamical techniques. At 300 K, the lattice thermal conductivities for Si23, [Si19P4]Cl4, and Na4[Al4Si19] were found to be 43 W/(m K), 25 W/(m K), and 2 W/(m K), respectively. In the case of Na4[Al4Si19], the order-of-magnitude reduction in the lattice thermal conductivity was found to be mostly due to relaxation times and group velocities differing from Si23 and [Si19P4]Cl4. The difference in the relaxation times and group velocities arises primarily due to the phonon spectrum at low frequencies, resulting eventually from the differences in the second-order interatomic force constants (IFCs). The obtained third-order IFCs were rather similar for all materials considered here. The present findings are similar to those obtained earlier for some skutterudites. The predicted lattice thermal conductivity of Na4[Al4Si19] is in line with the experimentally measured thermal conductivity of recently synthesized type-I Zintl clathrate Na8[Al8Si38] (polycrystalline samples).
dc.language.isoeng
dc.publisherAmerican Physical Society
dc.relation.ispartofseriesPhysical Review B
dc.subject.otherthermal conductivity
dc.subject.othersilicon clathrate framework
dc.subject.otherZintl clathrates
dc.subject.otherBoltzmann transport equation
dc.titleAb initio computational study on the lattice thermal conductivity of Zintl clathrates [Si19P4]Cl4 and Na4[Al4Si19]
dc.typearticle
dc.identifier.urnURN:NBN:fi:jyu-201609154117
dc.contributor.laitosKemian laitosfi
dc.contributor.laitosDepartment of Chemistryen
dc.contributor.oppiaineFysikaalinen kemiafi
dc.contributor.oppiainePhysical Chemistryen
dc.type.urihttp://purl.org/eprint/type/JournalArticle
dc.date.updated2016-09-15T15:15:04Z
dc.type.coarhttp://purl.org/coar/resource_type/c_2df8fbb1
dc.description.reviewstatuspeerReviewed
dc.relation.issn1098-0121
dc.relation.numberinseries5
dc.relation.volume94
dc.type.versionpublishedVersion
dc.rights.copyright© 2016 American Physical Society. Published in this repository with the kind permission of the publisher.
dc.rights.accesslevelopenAccessfi
dc.relation.doi10.1103/PhysRevB.94.054310
dc.type.okmA1


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