Ab initio computational study on the lattice thermal conductivity of Zintl clathrates [Si19 P4]Cl4 and Na4[Al4Si19]
| dc.contributor | Aalto-yliopisto | fi |
| dc.contributor | Aalto University | en |
| dc.contributor.author | Härkönen, Ville J. | |
| dc.contributor.author | Karttunen, Antti J. | |
| dc.contributor.department | University of Jyväskylä | |
| dc.contributor.department | Department of Chemistry | |
| dc.date.accessioned | 2016-10-13T06:05:18Z | |
| dc.date.issued | 2016-08-17 | |
| 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.description.version | Peer reviewed | en |
| dc.format.mimetype | application/pdf | |
| 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.doi | 10.1103/PhysRevB.94.054310 | |
| 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/68645fad-31f3-4791-8190-99a46b648bab | |
| 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.identifier.urn | URN:NBN:fi:aalto-201610134996 | |
| 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.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.type.version | publishedVersion |
