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- ItemDiscovery of TaFeSb-based half-Heuslers with high thermoelectric performance(London : Nature Publishing Group, 2019) Zhu, H.; Mao, J.; Li, Y.; Sun, J.; Wang, Y.; Zhu, Q.; Li, G.; Song, Q.; Zhou, J.; Fu, Y.; He, R.; Tong, T.; Liu, Z.; Ren, W.; You, L.; Wang, Z.; Luo, J.; Sotnikov, A.; Bao, J.; Nielsch, K.; Chen, G.; Singh, D.J.; Ren, Z.Discovery of thermoelectric materials has long been realized by the Edisonian trial and error approach. However, recent progress in theoretical calculations, including the ability to predict structures of unknown phases along with their thermodynamic stability and functional properties, has enabled the so-called inverse design approach. Compared to the traditional materials discovery, the inverse design approach has the potential to substantially reduce the experimental efforts needed to identify promising compounds with target functionalities. By adopting this approach, here we have discovered several unreported half-Heusler compounds. Among them, the p-type TaFeSb-based half-Heusler demonstrates a record high ZT of ~1.52 at 973 K. Additionally, an ultrahigh average ZT of ~0.93 between 300 and 973 K is achieved. Such an extraordinary thermoelectric performance is further verified by the heat-to-electricity conversion efficiency measurement and a high efficiency of ~11.4% is obtained. Our work demonstrates that the TaFeSb-based half-Heuslers are highly promising for thermoelectric power generation.
- ItemDiscovery of ZrCoBi based half Heuslers with high thermoelectric conversion efficiency(London : Nature Publishing Group, 2018) Zhu, H.; He, R.; Mao, J.; Zhu, Q.; Li, C.; Sun, J.; Ren, W.; Wang, Y.; Liu, Z.; Tang, Z.; Sotnikov, A.; Wang, Z.; Broido, D.; Singh, D.J.; Chen, G.; Nielsch, K.; Ren, Z.Thermoelectric materials are capable of converting waste heat into electricity. The dimensionless figure-of-merit (ZT), as the critical measure for the material's thermoelectric performance, plays a decisive role in the energy conversion efficiency. Half-Heusler materials, as one of the most promising candidates for thermoelectric power generation, have relatively low ZTs compared to other material systems. Here we report the discovery of p-type ZrCoBi-based half-Heuslers with a record-high ZT of ∼1.42 at 973 K and a high thermoelectric conversion efficiency of ∼9% at the temperature difference of ∼500 K. Such an outstanding thermoelectric performance originates from its unique band structure offering a high band degeneracy (N v) of 10 in conjunction with a low thermal conductivity benefiting from the low mean sound velocity (v m ∼2800 m s-1). Our work demonstrates that ZrCoBi-based half-Heuslers are promising candidates for high-temperature thermoelectric power generation.
- ItemModulations in martensitic Heusler alloys originate from nanotwin ordering(London : Nature Publishing Group, 2018) Gruner, M.E.; Niemann, R.; Entel, P.; Pentcheva, R.; Rößler, U.K.; Nielsch, K.; Fähler, S.Heusler alloys exhibiting magnetic and martensitic transitions enable applications like magnetocaloric refrigeration and actuation based on the magnetic shape memory effect. Their outstanding functional properties depend on low hysteresis losses and low actuation fields. These are only achieved if the atomic positions deviate from a tetragonal lattice by periodic displacements. The origin of the so-called modulated structures is the subject of much controversy: They are either explained by phonon softening or adaptive nanotwinning. Here we used large-scale density functional theory calculations on the Ni2MnGa prototype system to demonstrate interaction energy between twin boundaries. Minimizing the interaction energy resulted in the experimentally observed ordered modulations at the atomic scale, it explained that a/b twin boundaries are stacking faults at the mesoscale, and contributed to the macroscopic hysteresis losses. Furthermore, we found that phonon softening paves the transformation path towards the nanotwinned martensite state. This unified both opposing concepts to explain modulated martensite.
- ItemThe Influence of Cu-Additions on the Microstructure, Mechanical and Magnetic Properties of MnAl-C Alloys(London : Nature Publishing Group, 2020) Jürries, F.; Freudenberger, J.; Nielsch, K.; Woodcock, T.G.Alloys of the form (Mn54Al44C2)100-xCux (with x = 0, 1, 2, 4 and 6) were produced by induction melting. After homogenisation and quenching, most of the alloys consist entirely of the retained ε-phase, except for x = 6, in which the κ-phase was additionally present. After subsequent annealing, the alloys with x ≤ 2 consist entirely of a Cu-doped, ferromagnetic τ-phase, whereas the alloys with x > 2 additionally contain the κ-phase. The polarisation of the alloys at an applied field of 14 T decreases with increasing Cu-content, which is attributed i) to the dilution of the magnetic moment of the τ-phase unit cell by the Cu atoms, which do not carry a magnetic moment, and ii) at higher Cu-contents, to the formation of the κ-phase, which has a much lower polarisation than the τ-phase and therefore dilutes the net polarisation of the alloys. The Curie temperature was not affected by the Cu-additions. The stress needed to die-upset the alloys with x ≤ 2 was similar to that of the undoped alloy, whereas it was much lower for x = 4 and 6, due to the presence of intergranular layers of the κ-phase. The extrinsic magnetic properties of alloys with x ≤ 2 were improved by die-upsetting, whereas decomposition of the τ-phase during processing had a deleterious effect on the magnetic properties for higher Cu-additions.