kth.sePublications KTH
Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
Lattice thermal conductivity of TixZryHf1-x-yNiSn half-Heusler alloys calculated from first principles:: Key role of nature of phonon modes
Department of Physics, University of Oslo, Norway.ORCID iD: 0000-0002-9050-5445
Show others and affiliations
2017 (English)In: Physical Review B, ISSN 2469-9950, E-ISSN 2469-9969, Vol. 95, no 4, article id 045202Article in journal (Refereed) Published
Abstract [en]

In spite of their relatively high lattice thermal conductivity κ, the XNiSn (X=Ti, Zr, or Hf) half-Heusler compounds are good thermoelectric materials. Previous studies have shown that κcan be reduced by sublattice alloying on the X site. To cast light on how the alloy composition affects κ, we study this system using the phonon Boltzmann-transport equation within the relaxation time approximation in conjunction with density functional theory. The effect of alloying through mass-disorder scattering is explored using the virtual crystal approximation to screen the entire ternary TixZryHf1-x-yNiSn phase diagram. The lowest lattice thermal conductivity is found for the TixHf1-xNiSn compositions; in particular, there is a shallow minimum centered at Ti0.5Hf0.5NiSn with κtaking values between 3.2 and 4.1 W/mK when the Ti content varies between 20% and 80%. Interestingly, the overall behavior of mass-disorder scattering in this system can only be understood from a combination of the nature of the phonon modes and the magnitude of the mass variance. Mass-disorder scattering is not effective at scattering acoustic phonons of low energy. By using a simple model of grain boundary scattering, we find that nanostructuring these compounds can scatter such phonons effectively and thus further reduce the lattice thermal conductivity; for instance, Ti0.5Hf0.5NiSn with a grain size of L=100 nm experiences a 42% reduction of κcompared to that of the single crystal. 

Place, publisher, year, edition, pages
American Physical Society , 2017. Vol. 95, no 4, article id 045202
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:kth:diva-357455DOI: 10.1103/PhysRevB.95.045202ISI: 000391856000004Scopus ID: 2-s2.0-85010780390OAI: oai:DiVA.org:kth-357455DiVA, id: diva2:1919164
Note

QC 20241210

Available from: 2024-12-07 Created: 2024-12-07 Last updated: 2024-12-10Bibliographically approved

Open Access in DiVA

No full text in DiVA

Other links

Publisher's full textScopus

Search in DiVA

By author/editor
Persson, Clas
In the same journal
Physical Review B
Condensed Matter Physics

Search outside of DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 33 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf