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      The role of grain boundary scattering in reducing the thermal conductivity of polycrystalline XNiSn ( X = Hf, Zr, Ti) half-Heusler alloys

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          Abstract

          Thermoelectric application of half-Heusler compounds suffers from their fairly high thermal conductivities. Insight into how effective various scattering mechanisms are in reducing the thermal conductivity of fabricated XNiSn compounds ( X = Hf, Zr, Ti, and mixtures thereof) is therefore crucial. Here, we show that such insight can be obtained through a concerted theory-experiment comparison of how the lattice thermal conductivity κ Lat( T) depends on temperature and crystallite size. Comparing theory and experiment for a range of Hf 0.5Zr 0.5NiSn and ZrNiSn samples reported in the literature and in the present paper revealed that grain boundary scattering plays the most important role in bringing down κ Lat, in particular so for unmixed compounds. Our concerted analysis approach was corroborated by a good qualitative agreement between the measured and calculated κ Lat of polycrystalline samples, where the experimental average crystallite size was used as an input parameter for the calculations. The calculations were based on the Boltzmann transport equation and ab initio density functional theory. Our analysis explains the significant variation of reported κ Lat of nominally identical XNiSn samples, and is expected to provide valuable insights into the dominant scattering mechanisms even for other materials.

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                Author and article information

                Contributors
                matthias.schrade@smn.uio.no
                Journal
                Sci Rep
                Sci Rep
                Scientific Reports
                Nature Publishing Group UK (London )
                2045-2322
                23 October 2017
                23 October 2017
                2017
                : 7
                Affiliations
                [1 ]Centre for Materials Science and Nanotechnology, Department of Physics, University of Oslo, Gaustadalléen 21, NO-0349 Oslo, Norway
                [2 ]ISNI 0000 0001 1516 2393, GRID grid.5947.f, Department of Materials Science and Engineering, Norwegian University of Science and Technology, ; Trondheim, Norway
                [3 ]ISNI 0000 0001 2150 111X, GRID grid.12112.31, Physics Department, Institute for Energy Technology, ; NO-2007 Kjeller, Norway
                [4 ]ISNI 0000 0001 0706 0012, GRID grid.11375.31, Jožef Stefan Institute, Department for Nanostructured Materials, ; Ljubljana, Slovenia
                [5 ]SINTEF Materials and Chemistry, Forskningsveien 1, NO-0314 Oslo, Norway
                Article
                14013
                10.1038/s41598-017-14013-8
                5653807
                29062049
                0a880780-263d-425d-9047-51ecee4338df
                © The Author(s) 2017

                Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/.

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