Boosting the Thermoelectric Performance of Full-Heusler Fe2VAl Alloy via Substituting Al Site with V

doi:10.15541/jim20250041

Abstract

Abstract:

Full-Heusler Fe₂VAl alloy has received significant attention for thermoelectric (TE) applications due to its high mechanical strength, favorable electrical transport behavior, and earth-abundant constituent elements. However, its intrinsically high lattice thermal conductivity hinders the enhancement of the figure of merit (zT). In this study, a series of bulk materials with the nominal composition of Fe₂V₁₊_xAl_1-_x (x=0-0.21) were prepared by the arc-melting method. Effects of substituting Al site with V on the phase composition, microstructure, band structure, and TE transport properties were systematically investigated. All materials exhibit a single phase with a partially disordered B2 structure. V-doping shifts the Fermi level into the conduction band, significantly enhancing the carrier concentration, and resulting in a high power factor of 4.5 mW·K^-2·m^-1. Additionally, the lattice thermal conductivity is substantially reduced due to enhanced phonon scattering induced by the mass and stress fluctuations. Ultimately, a maximum zT of 0.14 is achieved for the material with x=0.15, which is nearly 280 times larger than that of undoped Fe₂VAl. This work demonstrates that substituting Al site with V can effectively improve the TE performance of Fe₂VAl alloy.

Key words: Fe₂VAl-based full-Heusler alloy, antisite defect, microstructure, thermoelectric performance

CLC Number:

TB34

ZHENG Yuanshun, YU Jian, YE Xianfeng, LIANG Dong, ZHU Wanting, NIE Xiaolei, WEI Ping, ZHAO Wenyu, ZHANG Qingjie. Boosting the Thermoelectric Performance of Full-Heusler Fe₂VAl Alloy via Substituting Al Site with V[J]. Journal of Inorganic Materials, 2025, 40(12): 1425-1432.

Figures/Tables 6

Fig. 1 Crystal structure and phase composition obtained from XRD analysis (a) L21, B2, and A2 type crystal structures of Fe2VAl; (b) Powder XRD patterns of all Fe2V1+xAl1-x materials; (c) Changes of the diffraction peak of (220) plane with the doping amount increasing; (d) XRD Rietveld refinement result of V15; (e) Lattice parameter of all Fe2V1+xAl1-x materials obtained through Rietveld refinement

Fig. 2 Backscattered electron images and EDS mappings of selected Fe2V1+xAl1-x alloys (a-c) Backscattered electron images of (a) V00, (b) V12, and (c) V18; (d-f) EDS elemental mappings of V18

Table 1 Nominal compositions, EDS-measured compositions, carrier concentrations, and carrier mobilities of Fe2V1+xAl1-x alloys at 300 K

Nom. Comp.	EDS Comp.	n/(×10²⁰, cm^-3)	μ/(cm²·V^-1·s^-1)	Nom. Comp.	EDS Comp.	n/(×10²⁰, cm^-3)	μ/(cm²·V^-1·s^-1)
Fe₂VAl	Fe₂V_1.02Al	3.5	11.5	Fe₂V_1.12Al_0.88	Fe₂V_1.14Al_0.87	-29.6	5.9
Fe₂V_1.03Al_0.97	Fe₂V_1.05Al_0.95	-10.0	10.1	Fe₂V_1.15Al_0.85	Fe₂V_1.16Al_0.82	-57.8	4.7
Fe₂V_1.06Al_0.94	Fe₂V_1.07Al_0.91	-13.7	13.4	Fe₂V_1.18Al_0.82	Fe₂V_1.19Al_0.81	-59.5	4.2
Fe₂V_1.09Al_0.91	Fe₂V_1.11Al_0.90	-35.5	3.8	Fe₂V_1.21Al_0.79	Fe₂V_1.24Al_0.77	-86.0	2.7

Fig. 3 Band structure and total density of states (TDOS) diagrams of the Fe2V1+xAl1-x alloys (a-c) Energy band structure diagrams for (a) V00, (b) V06 and (c) V15; (d) Corresponding TDOS diagram showing the rigid band shift of the Fermi level caused by doping

Fig. 4 Temperature dependence of (a) electrical conductivity, (b) Seebeck coefficient, and (c) power factor for all Fe2V1+xAl1-x materials in the temperature range of 300-800 K

Fig. 5 Temperature dependence of (a) thermal conductivity, (b) electronic thermal conductivity, (c) lattice thermal conductivity, and (d) zT for all Fe2V1+xAl1-x alloys in the temperature range of 300-800 K

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Boosting the Thermoelectric Performance of Full-Heusler Fe₂VAl Alloy via Substituting Al Site with V

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