Probing local distortion around structural defects in half-Heusler thermoelectric NiZrSn alloy

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dc.authoridGunaydin, Selen/0000-0002-5027-1242
dc.contributor.authorMiyazaki, Hidetoshi
dc.contributor.authorOzkendir, Osman Murat
dc.contributor.authorGunaydin, Selen
dc.contributor.authorWatanabe, Kosuke
dc.contributor.authorSoda, Kazuo
dc.contributor.authorNishino, Yoichi
dc.date.accessioned2025-03-17T12:25:54Z
dc.date.available2025-03-17T12:25:54Z
dc.date.issued2020
dc.departmentTarsus Üniversitesi
dc.description.abstractThe half-Heusler NiZrSn (NZS) alloy is particularly interesting owing to its excellent thermoelectric properties, mechanical strength, and oxidation resistance. However, the experimentally investigated thermal conductivity of half-Heusler NZS alloys shows discrepancies when compared to the theoretical predictions. This study investigates the crystal structure around atomic defects by comparing experimental and theoretical X-ray absorption fine structure (XAFS) spectra of the crystal structure of a half-Heusler NZS alloy. The results of both Zr and Ni K-edge XAFS spectra verified the existence of atomic defects at the vacancy sites distorting the C1(b)-type crystal structure. We concluded that the distortion of the atoms around the interstitial Ni disorder could be the probable reason for the observed lower thermal conductivity values compared to that predicted theoretically in half-Heusler alloys. Our study makes a significant contribution to the literature because the detailed investigation of the lattice distortion around atomic defects will pave the way to further reduce the thermal conductivity by controlling this distortion.
dc.description.sponsorshipSynchrotron Radiation Research Center, Nagoya University; Japan Society for the Promotion of Science's (JSPS) [17K06771, 18K04748, 20K05100, 20K05060]; Grants-in-Aid for Scientific Research [20K05060, 20K05100, 17K06771, 18K04748] Funding Source: KAKEN
dc.description.sponsorshipThe XAFS experiments were conducted at the BL5S1 beamline of the Aichi Synchrotron Radiation Center, Aichi Science & Technology Foundation, Aichi, Japan (Proposal No. 201903043 and 20196064) with the financial support of the Synchrotron Radiation Research Center, Nagoya University. The computations were performed using Research Center for Computational Science, Okazaki, Japan. This study was partly supported by the Japan Society for the Promotion of Science's (JSPS) Grants-in-Aid for Scientific Research (KAKENHI) (C) (17K06771, 18K04748, 20K05100, and 20K05060). We would like to thank Editage (www.editage.com) for English language editing.
dc.identifier.doi10.1038/s41598-020-76554-9
dc.identifier.issn2045-2322
dc.identifier.issue1
dc.identifier.pmid33188251
dc.identifier.scopus2-s2.0-85095936736
dc.identifier.scopusqualityQ1
dc.identifier.urihttps://doi.org/10.1038/s41598-020-76554-9
dc.identifier.urihttps://hdl.handle.net/20.500.13099/1916
dc.identifier.volume10
dc.identifier.wosWOS:000594649000004
dc.identifier.wosqualityQ1
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.indekslendigikaynakPubMed
dc.language.isoen
dc.publisherNature Portfolio
dc.relation.ispartofScientific Reports
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/openAccess
dc.snmzKA_WOS_20250316
dc.subjectTotal-Energy Calculations
dc.subjectTi
dc.subjectSubstitution
dc.subjectZrnisn
dc.subjectGap
dc.subjectZr
dc.titleProbing local distortion around structural defects in half-Heusler thermoelectric NiZrSn alloy
dc.typeArticle

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