Ab initio computational study on the lattice thermal conductivity of Zintl clathrates [Si19 P4]Cl4 and Na4[Al4Si19]

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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 J.
dc.date.accessioned 2016-10-13T06:05:18Z
dc.date.issued 2016-08-17
dc.identifier.citation Härkönen , V J & Karttunen , A J 2016 , ' Ab initio computational study on the lattice thermal conductivity of Zintl clathrates [Si19 P4]Cl4 and Na4[Al4Si19] ' , Physical Review B , vol. 94 , no. 5 , 054310 . https://doi.org/10.1103/PhysRevB.94.054310 en
dc.identifier.issn 1098-0121
dc.identifier.issn 1550-235X
dc.identifier.other PURE UUID: 68645fad-31f3-4791-8190-99a46b648bab
dc.identifier.other PURE ITEMURL: https://research.aalto.fi/en/publications/ab-initio-computational-study-on-the-lattice-thermal-conductivity-of-zintl-clathrates-si19-p4cl4-and-na4al4si19(68645fad-31f3-4791-8190-99a46b648bab).html
dc.identifier.other PURE LINK: http://www.scopus.com/inward/record.url?scp=84985905389&partnerID=8YFLogxK
dc.identifier.other PURE FILEURL: https://research.aalto.fi/files/7527244/092._Ab_initio_computational_study_on_the_lattice_thermal_conductivity_of_Zintl_clathrates.pdf
dc.identifier.uri https://aaltodoc.aalto.fi/handle/123456789/22896
dc.description.abstract The 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). en
dc.format.mimetype application/pdf
dc.language.iso en en
dc.relation.ispartofseries PHYSICAL REVIEW B en
dc.relation.ispartofseries Volume 94, issue 5 en
dc.rights openAccess en
dc.subject.other Condensed Matter Physics en
dc.subject.other Electronic, Optical and Magnetic Materials en
dc.subject.other 116 Chemical sciences en
dc.title Ab initio computational study on the lattice thermal conductivity of Zintl clathrates [Si19 P4]Cl4 and Na4[Al4Si19] 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 Condensed Matter Physics
dc.subject.keyword Electronic, Optical and Magnetic Materials
dc.subject.keyword 116 Chemical sciences
dc.identifier.urn URN:NBN:fi:aalto-201610134996
dc.identifier.doi 10.1103/PhysRevB.94.054310
dc.type.version publishedVersion

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