Grain Boundary Phases in NbFeSb Half-Heusler Alloys: A New Avenue to Tune Transport Properties of Thermoelectric Materials

Ruben Bueno Villoro; Duncan Zavanelli; Chanwon Jung; Dominique Alexander Mattlat; Raana Hatami Naderloo; Nicolás Pérez; Kornelius Nielsch; Gerald Jeffrey Snyder; Christina Scheu; Ran He; Siyuan Zhang

doi:10.1002/aenm.202204321

Grain Boundary Phases in NbFeSb Half-Heusler Alloys: A New Avenue to Tune Transport Properties of Thermoelectric Materials

Ruben Bueno Villoro^*, Duncan Zavanelli, Chanwon Jung, Dominique Alexander Mattlat, Raana Hatami Naderloo, Nicolás Pérez, Kornelius Nielsch, Gerald Jeffrey Snyder, Christina Scheu, Ran He^*, Siyuan Zhang^*

^*Corresponding author for this work

Materials Science and Engineering

Research output: Contribution to journal › Article › peer-review

69 Scopus citations

Abstract

Many thermoelectric materials benefit from complex microstructures. Grain boundaries (GBs) in nanocrystalline thermoelectrics cause desirable reduction in the thermal conductivity by scattering phonons, but often lead to unwanted loss in the electrical conductivity by scattering charge carriers. Therefore, modifying GBs to suppress their electrical resistivity plays a pivotal role in the enhancement of thermoelectric performance, zT. In this work, different characteristics of GB phases in Ti-doped NbFeSb half-Heusler compounds are revealed using a combination of scanning transmission electron microscopy and atom probe tomography. The GB phases adopt a hexagonal close-packed lattice, which is structurally distinct from the half-Heusler grains. Enrichment of Fe is found at GBs in Nb_0.95Ti_0.05FeSb, but accumulation of Ti dopants at GBs in Nb_0.80Ti_0.20FeSb, correlating to the bad and good electrical conductivity of the respective GBs. Such resistive to conductive GB phase transition opens up new design space to decouple the intertwined electronic and phononic transport in thermoelectric materials.

Original language	English (US)
Article number	2204321
Journal	Advanced Energy Materials
Volume	13
Issue number	13
DOIs	https://doi.org/10.1002/aenm.202204321
State	Published - Apr 6 2023

Funding

The authors acknowledge Benjamin Breitbach for conducting the X‐ray diffraction experiments. R.B.V. acknowledges the support from the International Max Planck Research School for Interface Controlled Materials for Energy Conversion (IMPRS‐SurMat). D.Z. was supported by a National Aeronautics and Space Administration (NASA) Space Technology Graduate Research Opportunity and acknowledges support from the U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy (EERE) program “Accelerated Discovery of Compositionally Complex Alloys for Direct Thermal Energy Conversion” (DOE Award DE‐AC02‐76SF00515). C.J. acknowledges the support from the Basic Science Research Program of the National Research Foundation of Korea (NRF) (grant number 2021R1A6A3A03045488) G.J.S. thanks the Award 70NANB19H005 from the U.S. Department of Commerce, National Institute of Standards and Technology, as part of the Center for Hierarchical Materials Design (CHiMaD). C.S. acknowledges funding from the German research foundation (DFG) within the Collaborative Research Centre SFB 1394 “Structural and Chemical Atomic Complexity– From Defect Phase Diagrams to Materials Properties” (Project ID 409476157). R.H. acknowledges financial support from the DFG, Project Number 453261231. S.Z. acknowledges funding from the DFG under the framework of SPP 2370 (Project number: 502202153). The authors acknowledge Benjamin Breitbach for conducting the X-ray diffraction experiments. R.B.V. acknowledges the support from the International Max Planck Research School for Interface Controlled Materials for Energy Conversion (IMPRS-SurMat). D.Z. was supported by a National Aeronautics and Space Administration (NASA) Space Technology Graduate Research Opportunity and acknowledges support from the U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy (EERE) program “Accelerated Discovery of Compositionally Complex Alloys for Direct Thermal Energy Conversion” (DOE Award DE-AC02-76SF00515). C.J. acknowledges the support from the Basic Science Research Program of the National Research Foundation of Korea (NRF) (grant number 2021R1A6A3A03045488) G.J.S. thanks the Award 70NANB19H005 from the U.S. Department of Commerce, National Institute of Standards and Technology, as part of the Center for Hierarchical Materials Design (CHiMaD). C.S. acknowledges funding from the German research foundation (DFG) within the Collaborative Research Centre SFB 1394 “Structural and Chemical Atomic Complexity– From Defect Phase Diagrams to Materials Properties” (Project ID 409476157). R.H. acknowledges financial support from the DFG, Project Number 453261231. S.Z. acknowledges funding from the DFG under the framework of SPP 2370 (Project number: 502202153). Open access funding enabled and organized by Projekt DEAL.

Keywords

atom probe tomography
grain boundary phase transition
half Heusler compound
thermoelectric materials
transmission electron microscopy

ASJC Scopus subject areas

Renewable Energy, Sustainability and the Environment
General Materials Science

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10.1002/aenm.202204321

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Bueno Villoro, R., Zavanelli, D., Jung, C., Mattlat, D. A., Hatami Naderloo, R., Pérez, N., Nielsch, K., Snyder, G. J., Scheu, C., He, R., & Zhang, S. (2023). Grain Boundary Phases in NbFeSb Half-Heusler Alloys: A New Avenue to Tune Transport Properties of Thermoelectric Materials. Advanced Energy Materials, 13(13), Article 2204321. https://doi.org/10.1002/aenm.202204321

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abstract = "Many thermoelectric materials benefit from complex microstructures. Grain boundaries (GBs) in nanocrystalline thermoelectrics cause desirable reduction in the thermal conductivity by scattering phonons, but often lead to unwanted loss in the electrical conductivity by scattering charge carriers. Therefore, modifying GBs to suppress their electrical resistivity plays a pivotal role in the enhancement of thermoelectric performance, zT. In this work, different characteristics of GB phases in Ti-doped NbFeSb half-Heusler compounds are revealed using a combination of scanning transmission electron microscopy and atom probe tomography. The GB phases adopt a hexagonal close-packed lattice, which is structurally distinct from the half-Heusler grains. Enrichment of Fe is found at GBs in Nb0.95Ti0.05FeSb, but accumulation of Ti dopants at GBs in Nb0.80Ti0.20FeSb, correlating to the bad and good electrical conductivity of the respective GBs. Such resistive to conductive GB phase transition opens up new design space to decouple the intertwined electronic and phononic transport in thermoelectric materials.",

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AU - He, Ran

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Grain Boundary Phases in NbFeSb Half-Heusler Alloys: A New Avenue to Tune Transport Properties of Thermoelectric Materials

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