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Ab Initio-Based Band Engineering and Rational Design of Thermoelectric Materials
Published in D. M. Rowe, Materials, Preparation, and Characterization in Thermoelectrics, 2017
Jiong Yang, Xun Shi, Wenqing Zhang, Lidong Chen, Jihui Yang
Filled skutterudites, close to be a type of TE materials satisfying the “phonon-glass-electron-crystal” paradigm, were recognized for their superior TE properties in the early 1990s.3,45 Skutterudite CoSb3 crystallizes with the body-centered-cubic structure in the space group Im3. The structure of CoSb3 is composed of CoSb6 octahedrons sharing corners with six neighboring octahedrons (Figure 9.9). Binary CoSb3 exhibits high carrier mobility and relatively large electron effective mass, leading to reasonably high power factors (S2σ). In one conventional crystallography unit cell, there are two intrinsic crystal voids that can be filled by electropositive metals. Filling the crystal voids of CoSb3 with impurity atoms such as rare-earths (RE), alkaline-earths (AE), and alkaline metals (AM),46–52 leads to the so-called filled skutterudites that have been shown to effectively reduce the lattice thermal conductivity by introducing low-frequency phonon scattering centers, as well as to optimize electrical transport properties by tuning carrier concentrations. For most filled skutterudites, the experimentally reported power factors fall in the range of 40–60 µV/cm K2, and the best ZT values are close to 1.7 at 800–850 K,53 which makes the filled CoSb3 skutterudites among the most promising bulk TE materials for power generation applications.
Experimental simulation of oxidative leaching of Co-Ni tailings
Published in Gülhan Özbayoğlu, Çetin Hoşten, M. Ümit Atalay, Cahit Hiçyılmaz, A. İhsan Arol, Mineral Processing on the Verge of the 21st Century, 2017
E.P. Bortnikova, O.L. Gaskova, S.B. Bortnikova, D.J. Bessonov
Primary mineralization of the Khovu-Aksy ore deposit is represented by carbonate veins situated in to the skarned Silurian rocks (Yakhontova et al, 1978; Borisenko et al., 1984). Before mineralization carbonate metasomatism occurred. Arsenide minerals present in the following forms: massive filling of the cracks in the veins; filling of impregnations in the dolomite, calcite, ankerite; as brecciated and rhythmic aggregates. The most abundant minerals are the safflorite, smaltite-chloanthite, skutterudite, rammelsbergite, nikeline and loellingite, belonging to the main paragenic series – smaltite-safflorite and smaltite-nikeline-rammelsbergite (Table 1). Sulfide-tetrahedrite stage differs distinctly from previous stages in mineralogical composition. The main minerals are tennantite, chalcopyrite, bornite, pyrite. Minor minerals are galena, sphalerite, argentite, native silver and bismuth.
Thermoelectric Properties of Skutterudites
Published in Ctirad Uher, Thermoelectric Skutterudites, 2021
The discussion will focus chiefly on filled skutterudites and composite skutterudite structures, as they offer the best prospect for achieving superior thermoelectric performance. Several examples of skutterudites attaining ZT values well in excess of unity (some approaching ZT ~ 2) will be presented, and prototype skutterudite-based thermoelectric modules will be illustrated. The chapter will conclude with remarks on future possible improvements of the skutterudite-based thermoelectric materials.
Effects of data bias on machine-learning–based material discovery using experimental property data
Published in Science and Technology of Advanced Materials: Methods, 2022
Masaya Kumagai, Yuki Ando, Atsumi Tanaka, Koji Tsuda, Yukari Katsura, Ken Kurosaki
The performance of thermoelectric materials was evaluated as a dimensionless figure of merit, zT=S2σ/κ, where S is the Seebeck coefficient, σ is the electrical conductivity, κ is the thermal conductivity, and T is the temperature. The discovery of high-performance thermoelectric materials involves searching for materials with a high-power factor (PF = S2σ) and low κ. For several years, degenerate semiconductors based on heavy metals such as Bi, Pb, Te, and Sb have been the mainstream materials exhibiting high zT. Numerous other material systems, such as skutterudite and clathrate compounds, Zintl phase and Heusler compounds, and oxides and silicide compounds, have been reported as thermoelectric materials and are included in the dataset used in this study.