Zr-based quaternary half-Heusler alloy systems ZrNimX0.5Sb1.5−m (X Fe/In): Studies on phase evolution, crystal structures and electronic properties

Kumar, Dipanjan; Legese,, Surafel  Shiferaw; Mukherjee, Shriparna; Femi, Olu Emmanuel; Narayanan, R. Aravinda; Chattopadhyay, K.

doi:10.1016/j.jallcom.2022.164604

Cited by 7 publications

(17 citation statements)

References 43 publications

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“…However, the impurities probably play an important role in the increase in charge carriers in the x = 0.60 and 0.65 samples, where they increase dramatically with increasing Fe/Ni ratio. It is important to note that metallic impurities have been shown to affect charge transport in various TE compositions. ,,, …”

Section: Resultsmentioning

confidence: 99%

“…It is important to note that metallic impurities have been shown to affect charge transport in various TE compositions. 14,20,32,40 According to the Hall mobility data, the realized increase in electrical conductivity is not only due to the increased carrier concentration but also to enhanced carrier mobility in Fe-and Ni-rich samples. In fact, Hall mobility seems to be the most important factor for the increased electrical conductivity in the Fe-rich samples.…”

Section: ■ Introductionmentioning

confidence: 99%

“…Despite the numerous advantages that DhHs have over hHs, there have been few experiments with most quaternary systems recently predicted to be thermodynamically stable. Indeed, most experimental investigations and subsequent performance optimization have focused on the TiFe 0.50 Ni 0.50 Sb system. ,,− The homologue ZrFe 0.50 Ni 0.50 Sb system has received little attention despite the competing price and abundance of Zr relative to Ti, in addition to the promising nature of its parent hH, ZrCoSb. , Only one group has experimentally explored ZrFe 0.50 Ni 0.50 Sb and subsequently substituted Fe with Co atoms . However, the thermal properties that form the basis for deriving ZrFe 0.50 Ni 0.50 Sb from ZrCoSb have not been reported.…”

Section: Introductionmentioning

confidence: 99%

“…From the result of the Rietveld refinement, the weight percentage of the matrix phase decreases from 99% in the x = 0.55 sample to 86.2, 66.7, and then to 48.7% for the samples with x = 0.55, 0.60, and voids. 32 Considering the high affinity of Zr atoms for oxygen, the chemical composition of these precipitates was analyzed for oxygen using the EDS line scan along a pair of Zr-rich precipitates in sample x = 0.40 in Figure S3a and found to be Zr oxide precipitates. The microscopically detectable oxidation of Zr is consistent with the observed indistinct XRD peak indexed to ZrO 2 .…”

Section: ■ Introductionmentioning

confidence: 99%

“…30,31 Only one group has experimentally explored ZrFe 0.50 Ni 0.50 Sb and subsequently substituted Fe with Co atoms. 32 However, the thermal properties that form the basis for deriving ZrFe 0.50 Ni 0.50 Sb from ZrCoSb have not been reported. Therefore, much remains to be done to uncover and optimize the TE performance of the ZrFe 0.50 Ni 0.50 Sb system.…”

Section: ■ Introductionmentioning

confidence: 99%

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Asymmetric Thermoelectric Performance Tuning in Low-Cost ZrFe_xNi_1–xSb Double Half-Heusler Materials

Kahiu

Kihoi

Kim

et al. 2023

ACS Appl. Energy Mater.

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The new paradigm for increasing the commercial viability of thermoelectric materials in the energy sector is the theoretical prediction and subsequent experimental validation and optimization of cheaper and inherently more efficient compositions. Herein, the experimental validation of the recently theoretically predicted ZrFe 0.50 Ni 0.50 Sb double half-Heusler and the ability to intrinsically tune this system to optimized p-or n-type materials by varying the Fe/Ni ratio in the synthesized ZrFe x Ni 1−x Sb (x = 0.35−0.65) samples are demonstrated. The samples are synthesized by arc melting, hot pressing, and annealing. Subsequent microstructural analysis confirms the crystallization of the ZrFe x Ni 1−x Sb into the half-Heusler structure and reveals that the variation of the Fe/Ni ratio favors the Ni-rich side. Consequently, the best p-type x = 0.55 and n-type x = 0.35 samples exhibit higher power factor values stemming from an increased carrier concentration, higher density of state effective mass, and suppressed bipolar conduction, as indicated by the Hall data analysis and density functional theory simulations. The additional lattice disorders introduced by varying the Fe/Ni ratio suppress the thermal conductivity and increase the microhardness of the n-type samples. The ZrFe 0.35 Ni 0.65 Sb and ZrFe 0.55 Ni 0.45 Sb samples achieve maximum zTs of ∼0.43 and 0.06, respectively, which is a great improvement over the ∼0.001 value of the ZrFe 0.50 Ni 0.50 Sb sample. These results highlight the viability of tuning the performance of double half-Heuslers on the doubly doped site. They will be instrumental in demonstrating the feasibility of developing low-cost double half-Heusler materials with better intrinsic and highly tunable properties.

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Section: Resultsmentioning

confidence: 99%

Section: ■ Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: ■ Introductionmentioning

confidence: 99%

Section: ■ Introductionmentioning

confidence: 99%

See 3 more Smart Citations

Asymmetric Thermoelectric Performance Tuning in Low-Cost ZrFe_xNi_1–xSb Double Half-Heusler Materials

Kahiu

Kihoi

Kim

et al. 2023

ACS Appl. Energy Mater.

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Thermoelectric Transport of a Novel Zr‐Based Half‐Heusler High‐Entropy Alloy

Adamo,

Srivastava,

Legese

et al. 2023

Energy Tech

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The high‐entropy concept, extensively studied in alloys and ceramics, has produced intriguing results, but its use in thermoelectric materials is still in its infancy. This study introduces a pioneering high‐entropy half‐Heusler (hH) alloy, ZrTiNiFeSnSb, synthesized via arc melting and heat treatment. Phonon scattering from multiple elements significantly reduces the lattice thermal conductivity of the alloy, which decreases to a minimum of 3.5 Wm−1 K−1 (700 K) in this material. The experimental thermal data matches the density functional theory calculations for phonon dispersion, phonon group velocity, and Grüneisen parameters. This demonstrates that crystal distortion induced anharmonicity slows the alloy's phonon heat transport, which is suitable for thermoelectric applications. Notably possessing elevated electrical conductivity and a moderate Seebeck coefficient, this high‐entropy hH alloy emerges as a promising thermoelectric material for energy harvesting.

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Integrated First Principles and Experimental Investigation of Thermoelectric Transport in Zr/Ti Half‐Heusler‐Type High Entropy Alloys

Adamo,

Srivastava,

Legese

et al. 2024

Energy Tech

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A novel high‐entropy alloy based on zirconium (Zr) and titanium (Ti) within the half‐Heusler (hH) system is successfully synthesized via arc melting followed by heat treatment. Structural and microstructural analyses are conducted utilizing scanning electron microscopy, electron probe microanalysis, and X‐Ray diffractometry, revealing a cubic hH structure (F4¯3m). Investigation of the thermoelectric transport properties across a temperature range from room temperature to 973 K is indicated by favorable thermoelectric figure of merit values at elevated temperature regimes. Remarkably, the experimental thermal data exhibit excellent agreement with density functional theory calculations about phonon dispersion, phonon group velocity, and Grüneisen parameters, elucidating the role of crystal distortion‐induced anharmonicity in retarding phonon heat transport, thereby enhancing its suitability for thermoelectric applications.

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Zr-based quaternary half-Heusler alloy systems ZrNimX0.5Sb1.5−m (X Fe/In): Studies on phase evolution, crystal structures and electronic properties

Cited by 7 publications

References 43 publications

Asymmetric Thermoelectric Performance Tuning in Low-Cost ZrFe_xNi_1–xSb Double Half-Heusler Materials

Asymmetric Thermoelectric Performance Tuning in Low-Cost ZrFe_xNi_1–xSb Double Half-Heusler Materials

Thermoelectric Transport of a Novel Zr‐Based Half‐Heusler High‐Entropy Alloy

Integrated First Principles and Experimental Investigation of Thermoelectric Transport in Zr/Ti Half‐Heusler‐Type High Entropy Alloys

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Zr-based quaternary half-Heusler alloy systems ZrNimX0.5Sb1.5−m (X Fe/In): Studies on phase evolution, crystal structures and electronic properties

Cited by 7 publications

References 43 publications

Asymmetric Thermoelectric Performance Tuning in Low-Cost ZrFexNi1–xSb Double Half-Heusler Materials

Asymmetric Thermoelectric Performance Tuning in Low-Cost ZrFexNi1–xSb Double Half-Heusler Materials

Thermoelectric Transport of a Novel Zr‐Based Half‐Heusler High‐Entropy Alloy

Integrated First Principles and Experimental Investigation of Thermoelectric Transport in Zr/Ti Half‐Heusler‐Type High Entropy Alloys

Contact Info

Product

Resources

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Asymmetric Thermoelectric Performance Tuning in Low-Cost ZrFe_xNi_1–xSb Double Half-Heusler Materials

Asymmetric Thermoelectric Performance Tuning in Low-Cost ZrFe_xNi_1–xSb Double Half-Heusler Materials